The decay dynamic of an excited quantum emitter(QE)is one of the most important contents in quantum optics.It has been widely applied in the field of quantum computing and quantum state manipulation.When the electroma...The decay dynamic of an excited quantum emitter(QE)is one of the most important contents in quantum optics.It has been widely applied in the field of quantum computing and quantum state manipulation.When the electromagnetic environment is described by several pseudomodes,the effective Hamiltonian method based on the multi-mode Jaynes-Cummings model provides a clear physical picture and a simple and convenient way to solve the decay dynamics.However,in previous studies,only the resonant modes are taken into account,while the non-resonant contributions are ignored.In this work,we study the applicability and accuracy of the effective Hamiltonian method for the decay dynamics.We consider different coupling strengths between a two-level QE and a gold nanosphere.The results for dynamics by the resolvent operator technique are used as a reference.Numerical results show that the effective Hamiltonian method provides accurate results when the two-level QE is resonant with the plasmon.However,when the detuning is large,the effective Hamiltonian method is not accurate.In addition,the effective Hamiltonian method cannot be applied when there is a bound state between the QE and the plasmon.These results are of great significance to the study of the decay dynamics in micro-nano structures described by quasi-normal modes.展开更多
Effective Hamiltonian method is widely used in quantum information.We introduce a method to calculate effective Hamiltonians and give two examples in quantum information to demonstrate the method.We also give a relati...Effective Hamiltonian method is widely used in quantum information.We introduce a method to calculate effective Hamiltonians and give two examples in quantum information to demonstrate the method.We also give a relation between the effective Hamiltonian in the Shr?dinger picture and the corresponding effective Hamiltonian in the interaction picture.Finally,we present a relation between our effective Hamiltonian method and the James–Jerke method which is currently used by many authors to calculate effective Hamiltonians in quantum information science.展开更多
Effective Hamiltonians in periodically driven systems have received widespread attention for realization of novel quantum phases, non-equilibrium phase transition, and Majorana mode. Recently, the study of effective H...Effective Hamiltonians in periodically driven systems have received widespread attention for realization of novel quantum phases, non-equilibrium phase transition, and Majorana mode. Recently, the study of effective Hamiltonian using various methods has gained great interest. We consider a vector differential equation of motion to derive the effective Hamiltonian for any periodically driven two-level system, and the dynamics of the spin vector are an evolution under the Bloch sphere. Here, we investigate the properties of this equation and show that a sudden change of the effective Hamiltonian is expected. Furthermore, we present several exact relations, whose expressions are independent of the different starting points. Moreover, we deduce the effective Hamiltonian from the high-frequency limit, which approximately equals the results in previous studies. Our results show that the vector differential equation of motion is not affected by a convergence problem, and thus, can be used to numerically investigate the effective models in any periodic modulating system. Finally, we anticipate that the proposed method can be applied to experimental platforms that require time-periodic modulation, such as ultracold atoms and optical lattices.展开更多
We investigate the quantum dynamics of the 1D spinless Fermi-Hubbard model with a linear-tilted potential.Surprisingly in a strong resonance regime,we show that the model can be described by the kinetically constraine...We investigate the quantum dynamics of the 1D spinless Fermi-Hubbard model with a linear-tilted potential.Surprisingly in a strong resonance regime,we show that the model can be described by the kinetically constrained effective Hamiltonian,and it can be spontaneously divided into two commuting parts dubbed Hamiltonian dimerization,which are composed of two distinct sets of constrained nearest-neighbor hopping terms:one set acting exclusively on odd bonds and the other on even bonds.Specifically it is shown that each part can be independently mapped onto the well-known PXP model;therefore the dimerized Hamiltonian is equivalent to a two-fold PXP model.As a consequence,we numerically demonstrate this system can host the so-called quantum many-body scars,which present dynamical revivals and ergodicity-breaking behaviors.However,in sharp contrast with traditional quantum many-body scars,here the scarring states in our model driven by different parts of the Hamiltonian will revive in different periods,and those of double parts can display a biperiodic revival pattern,both originating from the Hamiltonian dimerization.Besides,the condition of off-resonance is also discussed,and we show the crossover from quantum many-body scar to ergodicity breaking is diagnosed via level statistics.Our model provides a platform for understanding the interplay of Hilbert space fragmentation and the constrained quantum systems.展开更多
We derive an effective Hamiltonian for a spin-1/2 particle confined within a curved thin layer with non-uniform thickness using the confining potential approach.Our analysis reveals the presence of a pseudo-magnetic f...We derive an effective Hamiltonian for a spin-1/2 particle confined within a curved thin layer with non-uniform thickness using the confining potential approach.Our analysis reveals the presence of a pseudo-magnetic field and effective spin–orbit interaction(SOI)arising from the curvature,as well as an effective scalar potential resulting from variations in thickness.Importantly,we demonstrate that the physical effect of additional SOI from thickness fluctuations vanishes in low-dimensional systems,thus guaranteeing the robustness of spin interference measurements to thickness imperfection.Furthermore,we establish the applicability of the effective Hamiltonian in both symmetric and asymmetric confinement scenarios,which is crucial for its utilization in one-side etching systems.展开更多
The alternative dynamics of loop quantum cosmology is examined by the path integral formulation.We consider the spatially flat FRW models with a massless scalar field,where the alternative quantizations inherit more f...The alternative dynamics of loop quantum cosmology is examined by the path integral formulation.We consider the spatially flat FRW models with a massless scalar field,where the alternative quantizations inherit more features from full loop quantum gravity.The path integrals can be formulated in both timeless and deparameterized frameworks.It turns out that the effective Hamiltonians derived from the two different viewpoints are equivalent to each other.Moreover,the first-order modified Friedmann equations are derived and predict quantum bounces for contracting universe,which coincide with those obtained in canonical theory.展开更多
Complete relativistic corrections of an effective Hamiltonian for a single-particle system in an external electromagnetic field and their unitary equivalent form up to the order of mα^(8) are obtained.The derivation ...Complete relativistic corrections of an effective Hamiltonian for a single-particle system in an external electromagnetic field and their unitary equivalent form up to the order of mα^(8) are obtained.The derivation is based on two approaches applying Foldy-Wouthuysen(FW)transformation to the Dirac Hamiltonian for a particle in an external electromagnetic field.The results are consistent with the previous work at the mα^(6) and mα^(8) order correction[Phys.Rev.A 71012503(2005);Phys.Rev.A 100012513(2019)].We also further consider the effect of anomalous magnetic moments,namely,the Dirac-Pauli equation,and obtain FW-Hamiltonians at the same order.The results obtained can be used for the subsequent calculation of relativistic and radiation effects in simple atomic and molecular systems.展开更多
Introduction Frequency-dependent dielectric response is one of the important properties of ferroelectrics,reflecting the polarization response to high-frequency electric fields.Polarizations are closely related to fer...Introduction Frequency-dependent dielectric response is one of the important properties of ferroelectrics,reflecting the polarization response to high-frequency electric fields.Polarizations are closely related to ferroelectric domain structures,such as single domain,which represents the region with homogeneous polarizations direction.Ferroelectrics usually possess complex domain structures with domain walls(DWs)separating adjacent homogeneously polarized domains.DWs have attracted much attention during the past two decades due to their properties and potential for device designing.The related issues include DW motion,nonvolatile memory,topological defects,enhanced susceptibility,enhanced quality factor,low dielectric loss,and others.(Ba0.8,Sr0.2)TiO3(BST0.8)is a ferroelectric usually with multi-domain structures.Previous work identified two typical types of domain walls(DWs),i.e.,90°DWs and 180°DWs.The enhancement of dielectric response in systems with 90°DWs is now well understood,and the behavior of dielectric response in multi-domain systems with 180°DWs remains unclear.Therefore,gaining insights into how 180°DWs affect the dielectric response can clarify the effects in multidomain systems.Methods We performed molecular dynamics simulations using the ALFE-H code with the first-principles-based effective Hamiltonian method to study the BST0.8 system.All the calculations were performed in the NPT ensemble using the Evans-Hoover thermostat,and periodic boundary condition(PBC)along all three directions.To simulate the substrate,a uniform biaxial strain was fixed to the 1.55%in-plane strain.To analyze the multi-domain with different DWs,the simulations started with a self-constructed initial multi-domain polarization configuration.Subsequent 50 ps MD simulation was performed under chosen strains for structural relaxation.In the initial configuration,the magnitude of non-zero components of soft mode on each site was set to 0.1Å,atomic occupations(alloying)were randomized,and unless otherwise specified,all other mode variables were set to zero.The trajectory of local mode averaged over the supercell during MD simulations was extracted to calculate the dielectric response.The 8 ns MD simulations were performed to obtain an autocorrelation function for any time t ranging from 0 to 1 ns by one step of 10 fs.The fast Fourier transformation(FFT)was performed to calculate the dielectric response.Then two uncoupled damped harmonic oscillators(DHOs)were used to fit the data of dielectric response.Results and discussion The dielectric response of single domain at 300 K with the different electric fields along[110]from 0 to 2 MV/cm was computed.The computational results can be well fitted with the model of two uncoupled DHOs.The real and imaginary parts of the predicted dielectric response at each chosen electric field both exhibit two peaks.As the electric field increases,the low-frequency mode with 300 GHz at zero field in the system gradually disappears,and a high-frequency mode of larger than 8 THz appears when electric field is larger than 1 MV/cm.The high frequencies modes of 3 THz at zero filed and 8 THz under 1 MV/cm shift towards higher frequencies as the electric field increases.In other words,the present simulations reveal that it is possible to manipulate the frequency of peaks in dielectric response via changing the magnitude of the external electric field.The dielectric responses of multi-domain with 90°DWs and 180°DWs are further analyzed.According to the experimental PFM results,the multi-domain structures are simulated and the dielectric response through MD simulations is calculated.The analysis of the dielectric response of single domain structure and multi-domain structures shows that the single domain structures exhibit high-frequency peaks at>300 GHz,whereas the multi-domain structures exhibit low-frequency peaks at 8 GHz and 120 GHz for 180°DWs system and at 10 GHz for 90°DWs system,revealing that there exists a low-frequency mode related to collective oscillation of DWs in multi-domain structures.In addition,the frequencies of peaks in multi-domain with DWs are in a gigahertz range,whereas the single domain structure exhibits peaks in a terahertz range.The contribution of DWs to the dielectric response primarily arises from the timescale of DWs motion,such as sliding or breathing,which differs significantly from the high-frequency vibrations of optical phonon modes.The vibrational frequency of DWs is much lower,with relaxation times in the order of nanoseconds,resulting in a response frequency in GHz range,which is far below the terahertz range of optical phonon modes.Therefore,DWs oscillations dominate the dielectric response at a low frequency.Moreover,multi-domain structure with 180°DWs exhibits a unique low frequency mode at 120 GHz,which is significantly different from single domain and 90°DWs system.In other words,multi-domain structures with 180°DWs and 90°DWs exhibit different dielectric responses.There exists a common low-frequency mode related to the oscillations of DWs in BST0.8.Conclusions It was possible to manipulate the frequency of peaks in dielectric response of single domain through changing the magnitude of the external electric field.Domain walls oscillations dominated the dielectric response in a low frequency gigahertz range,whereas the single domain structures exhibited resonant peaks in a terahertz range.Moreover,multi-domain structures with different domain walls in BST0.8 had different dielectric responses,but the both have a same low-frequency mode at 10 GHz related to the domain walls oscillations.The results of this study indicated the dielectric response behaviors of ferroelectrics induced in an external electric field and internal multi-domain configurations and provided the potential mechanisms and guidance for optimizing application performance.展开更多
Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effec...Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.展开更多
High-resolution ro-vibrational spectroscopy of ^15N2^16O in 1650-3450 cm-1 region is studied using highly enriched isotopologue sample. The positions of more than 7300 lines of ^15N2^16O isotopologue were measured wit...High-resolution ro-vibrational spectroscopy of ^15N2^16O in 1650-3450 cm-1 region is studied using highly enriched isotopologue sample. The positions of more than 7300 lines of ^15N2^16O isotopologue were measured with a typical accuracy of 5.0×10-4 cm-1. The transitions were rovibrationally assigned on the basis of the global effective Hamiltonian model. The band by band analysis allowed for the determination of the rovibrational parameters of a total of 73 bands. 29 of them are newly reported and more rotational transitions have been observed for the others. The maximum deviation of the preidictions of the effective Hamiltonian model is up to 0.70 cm-1 for the ^15N2^16O species.展开更多
Using the effective Hamiltonian method, we analyze the B0-B0 mixing in the extension of the standard model （SM） where baryon number and lepton number are local gauge symmetries. The numerical results indicate the co...Using the effective Hamiltonian method, we analyze the B0-B0 mixing in the extension of the standard model （SM） where baryon number and lepton number are local gauge symmetries. The numerical results indicate the correction from the extra particles to the mass difference ArnB is significant. There is a 60% enhancement compared to the SM prediction for AraB at most, which agrees with the current experimental result.展开更多
We study the dynamics of the multipartite systems nonresonantly interacting with electromagnetic fields, focusing on the large detuning limit for the effective Hamiltonian. Due to the many-particle interference effect...We study the dynamics of the multipartite systems nonresonantly interacting with electromagnetic fields, focusing on the large detuning limit for the effective Hamiltonian. Due to the many-particle interference effects, the more rigorous large detuning condition for neglecting the rapidly oscillating terms for the effective Plamiltonian should be △ 〉〉 N^1/2 g, instead of △ 〉〉 g usually used in the literature even in the case of multipartite systems, with N the number of microparticles involved, g the coupling strength, A the detuning. This result is significant since merely the satisfaction of the original condition will result in the invalidity of the effective Hamiltonian and the errors of the parameters associated with the detuning in the multipartite case.展开更多
Starting from the formal solution to the Heisenberg equation, we revisit an universal model for a quantum open system with a harmonic oscillator linearly coupled to a boson bath. The analysis of the decay process for ...Starting from the formal solution to the Heisenberg equation, we revisit an universal model for a quantum open system with a harmonic oscillator linearly coupled to a boson bath. The analysis of the decay process for a Fock state and a coherent state demonstrate that this method is very useful in dealing with the problems in decay process of the open system. For finite temperatures, the calculations of the reduced density matrix and the mean excitation number for the open system show that an initiaJ coherent state will evolve into a temperature-dependant coherent state after tracing over the bath variables. Also in short-time limit, a temperature-dependant effective Hamiltonian for the open system characterizes the decay process of the open system.展开更多
The electrocaloric(EC)effect characterizes the change in temperature or entropy of a material under the application of an external electric field.Ferroelectric and multiferroic materials have attracted considerable in...The electrocaloric(EC)effect characterizes the change in temperature or entropy of a material under the application of an external electric field.Ferroelectric and multiferroic materials have attracted considerable interest due to their potential for efficient solid-state refrigeration in a broad range of applications.In this review,we present recent applications of first-principles-based effective Hamiltonian,secondprinciples method,and spin Heisenberg model to study the EC effect in ferroelectrics,relaxor ferroelectrics,and multiferroic materials.Specifically,these methods are used to investigate the EC effect in perovskite ferroelectrics Pb(Zr_(0.4)Ti_(0.6))O_(3),(Ba_(0.5)Sr_(0.5))TiO_(3),PbTiO_(3),BaTiO_(3)and PbTiO_(3)/SrTiO_(3)superlattices,relaxor ferroelectrics Ba(Zr,Ti)O_(3)and Pb(Mg,Nb)O_(3),as well as rare-earth-substituted BiFeO_(3),BiCoO_(3)and BiFeO_(3)multiferroics,and Nd-substituted BiFeO_(3)antiferroelectric solid solutions.Large electrocaloric responses are predicted in some of these compounds.In addition,we review the phenomenological models that can be used to analyze and understand these EC effect results.展开更多
Multiaxial magnetic anisotropy(MA)refers to the phenomenon that multiple axes of the magnetic crystal correspond to different energy minima.Compared with the common uniaxial magnetic anisotropy,multiaxial MA facilitat...Multiaxial magnetic anisotropy(MA)refers to the phenomenon that multiple axes of the magnetic crystal correspond to different energy minima.Compared with the common uniaxial magnetic anisotropy,multiaxial MA facilitates novel forms of applications in spintronics.Here,by combining the first-principles-based spin Hamiltonian and tight-binding(TB)method,we reveal the microscopic origins,instead of the common phenomenological understanding,of biaxial MA and triaxial MA.In the example system of NiO,it is found that the multiple minima result from the fourth-order and the sixth-order single ion interactions,while the difference between[110]and[110]directions originates from a second-order bond-dependent anisotropic pair interaction(i.e.,the so-called Gamma interaction).Moreover,through the application of a newly developed general spin dependent TB approach,it is revealed that the triaxial MA arises from the special spin-orbital entangled Hund term,which is different from the orbital-independent Hund term in the usual Slater Koster TB method.Our work thus not only leads to a thorough understanding of the multiaxial MA in NiO,but also establishes a methodology that can be widely used to explore the microscopic origins of MA in different magnets.展开更多
This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Pr...This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.展开更多
The performance parameters for characterizing the electrocaloric effect are isothermal entropy change and the adiabatic temperature change,respectively.This paper reviews the electrocaloric effect of ferroelectric mat...The performance parameters for characterizing the electrocaloric effect are isothermal entropy change and the adiabatic temperature change,respectively.This paper reviews the electrocaloric effect of ferroelectric materials based on different theoretical models.First,it provides four different calculation scales(the first-principle-based effective Hamiltonian,the Landau-Devonshire thermodynamic theory,phase-field simulation,and finite element analysis)to explain the basic theory of calculating the electrocaloric effect.Then,it comprehensively reviews the recent progress of these methods in regulating the electrocaloric effect and the generation mechanism of the electrocaloric effect.Finally,it summarizes and anticipates the exploration of more novel electrocaloric materials based on the framework constructed by the different computational methods.展开更多
This paper explores the numerical study of quantum many-body systems with an emphasis on exact diagonalization techniques.The complexity of strongly correlated systems,often governed by large Hilbert spaces,presents s...This paper explores the numerical study of quantum many-body systems with an emphasis on exact diagonalization techniques.The complexity of strongly correlated systems,often governed by large Hilbert spaces,presents significant computational challenges,making exact solutions d ifficult.In this work,we examine methods to simplify these systems by leveraging techniques such as the Schrieffer-Wolff transformation,which decouples high-energy and low-energy states,and the use of symmetry operators to block-diagonalize Hamiltonians and so on.These approaches are demonstrated with examples such as the hydrogen atom and a lambda system.The second part of the paper focuses on specific case studies,including a one-dimensional spin model and Bose-Hubbard model.The latter is crucial for understanding the behavior of interacting bosons in lattice systems and phenomena such as the superfluid-Mott i nsulator t ransition.We present a detailed investigation of t he phase diagram f or t he onedimensional Bose-Hubbard model using both exact diagonalization and mean field theory,providing insights into its quantum phase transitions.This study underscores the potential of exact diagonalization in quantum simulations and highlights its relevance for experimental setups involving trapped ions and superconducting qubits.展开更多
This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodolo...This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on the time-dependent density functional theory (TDDFT) and valence bond (VB) theory, and is expected to be computationally effective and accurate as well. Research works on the following related subjects will be performed: (1) The analytical energy-derivative approaches for electronically excited state within TDDFT will be developed to reduce bypass the computational costs in the calculation of molecular excited-state properties. (2) The ab initio methods for electronically excited state based on VB theory and hybrid TDDFT-VB method will be developed to overcome the limitations of current TDDFT in simulating photophysics and photochemistry. (3) For larger aggregates, neither ab initio methods nor TDDFT is applicable. We intend to build the effective model Hamiltonian by developing novel theoretical and computational methods to calculate the involved microscopic physical parameters from the first-principles methods. The constructed effective Hamiltonian is then used to describe the excitonic states and excitonic dynamics of the natural or artificial photosynthesized systems, organic or inorganic photovoltaic cell. (4) The condensed phase environment is taken into account by combining the developed theories and algorithms based on TDDFT and VB with the polarizable continuum solvent models (PCM), molecular mechanism (MM), classical electrodynamics (ED) or molecular dynamics (MD) theory. (5) Highly efficient software packages will be designed and developed.展开更多
基金Project supported by the National Natural Science Foundation of China(11964010,11564013 and 11464014)the Natural Science Foundation of Hunan Province(2020JJ4495)+1 种基金the Scientific Research Fund of Hunan Provincial Education Department(22A0377 and 21A0333)the Jishou University Innovation Foundation for Postgraduate(Jdy20038)。
文摘The decay dynamic of an excited quantum emitter(QE)is one of the most important contents in quantum optics.It has been widely applied in the field of quantum computing and quantum state manipulation.When the electromagnetic environment is described by several pseudomodes,the effective Hamiltonian method based on the multi-mode Jaynes-Cummings model provides a clear physical picture and a simple and convenient way to solve the decay dynamics.However,in previous studies,only the resonant modes are taken into account,while the non-resonant contributions are ignored.In this work,we study the applicability and accuracy of the effective Hamiltonian method for the decay dynamics.We consider different coupling strengths between a two-level QE and a gold nanosphere.The results for dynamics by the resolvent operator technique are used as a reference.Numerical results show that the effective Hamiltonian method provides accurate results when the two-level QE is resonant with the plasmon.However,when the detuning is large,the effective Hamiltonian method is not accurate.In addition,the effective Hamiltonian method cannot be applied when there is a bound state between the QE and the plasmon.These results are of great significance to the study of the decay dynamics in micro-nano structures described by quasi-normal modes.
基金Project supported by the National Natural Science Foundation of China(Grant No.11674059)
文摘Effective Hamiltonian method is widely used in quantum information.We introduce a method to calculate effective Hamiltonians and give two examples in quantum information to demonstrate the method.We also give a relation between the effective Hamiltonian in the Shr?dinger picture and the corresponding effective Hamiltonian in the interaction picture.Finally,we present a relation between our effective Hamiltonian method and the James–Jerke method which is currently used by many authors to calculate effective Hamiltonians in quantum information science.
基金supported by the National Natural Science Foundation of China (Grant No. 11774328)。
文摘Effective Hamiltonians in periodically driven systems have received widespread attention for realization of novel quantum phases, non-equilibrium phase transition, and Majorana mode. Recently, the study of effective Hamiltonian using various methods has gained great interest. We consider a vector differential equation of motion to derive the effective Hamiltonian for any periodically driven two-level system, and the dynamics of the spin vector are an evolution under the Bloch sphere. Here, we investigate the properties of this equation and show that a sudden change of the effective Hamiltonian is expected. Furthermore, we present several exact relations, whose expressions are independent of the different starting points. Moreover, we deduce the effective Hamiltonian from the high-frequency limit, which approximately equals the results in previous studies. Our results show that the vector differential equation of motion is not affected by a convergence problem, and thus, can be used to numerically investigate the effective models in any periodic modulating system. Finally, we anticipate that the proposed method can be applied to experimental platforms that require time-periodic modulation, such as ultracold atoms and optical lattices.
基金supported by the National Key R&D Program of China(Grant No.2023YFA1406002)the Innovation Program for Quantum Science and Technology(Grant No.2021ZD0301200)。
文摘We investigate the quantum dynamics of the 1D spinless Fermi-Hubbard model with a linear-tilted potential.Surprisingly in a strong resonance regime,we show that the model can be described by the kinetically constrained effective Hamiltonian,and it can be spontaneously divided into two commuting parts dubbed Hamiltonian dimerization,which are composed of two distinct sets of constrained nearest-neighbor hopping terms:one set acting exclusively on odd bonds and the other on even bonds.Specifically it is shown that each part can be independently mapped onto the well-known PXP model;therefore the dimerized Hamiltonian is equivalent to a two-fold PXP model.As a consequence,we numerically demonstrate this system can host the so-called quantum many-body scars,which present dynamical revivals and ergodicity-breaking behaviors.However,in sharp contrast with traditional quantum many-body scars,here the scarring states in our model driven by different parts of the Hamiltonian will revive in different periods,and those of double parts can display a biperiodic revival pattern,both originating from the Hamiltonian dimerization.Besides,the condition of off-resonance is also discussed,and we show the crossover from quantum many-body scar to ergodicity breaking is diagnosed via level statistics.Our model provides a platform for understanding the interplay of Hilbert space fragmentation and the constrained quantum systems.
基金This work was supported in part by the National Natural Science Foundation of China(Grant No.12104239)National Natural Science Foundation of Jiangsu Province of China(Grant No.BK20210581)+2 种基金Nanjing University of Posts and Telecommunications Science Foundation(Grant Nos.NY221024 and NY221100)the Science and Technology Program of Guangxi,China(Grant No.2018AD19310)the Jiangxi Provincial Natural Science Foundation(Grant No.20224BAB211020).
文摘We derive an effective Hamiltonian for a spin-1/2 particle confined within a curved thin layer with non-uniform thickness using the confining potential approach.Our analysis reveals the presence of a pseudo-magnetic field and effective spin–orbit interaction(SOI)arising from the curvature,as well as an effective scalar potential resulting from variations in thickness.Importantly,we demonstrate that the physical effect of additional SOI from thickness fluctuations vanishes in low-dimensional systems,thus guaranteeing the robustness of spin interference measurements to thickness imperfection.Furthermore,we establish the applicability of the effective Hamiltonian in both symmetric and asymmetric confinement scenarios,which is crucial for its utilization in one-side etching systems.
基金Supported by National Natural Science Foundation of China under Grant No. 10975017the Fundamental Research Funds for the Central Universities
文摘The alternative dynamics of loop quantum cosmology is examined by the path integral formulation.We consider the spatially flat FRW models with a massless scalar field,where the alternative quantizations inherit more features from full loop quantum gravity.The path integrals can be formulated in both timeless and deparameterized frameworks.It turns out that the effective Hamiltonians derived from the two different viewpoints are equivalent to each other.Moreover,the first-order modified Friedmann equations are derived and predict quantum bounces for contracting universe,which coincide with those obtained in canonical theory.
基金supported by the National Natural Science Foundation of China(Grant Nos.12074295 and 12104420)。
文摘Complete relativistic corrections of an effective Hamiltonian for a single-particle system in an external electromagnetic field and their unitary equivalent form up to the order of mα^(8) are obtained.The derivation is based on two approaches applying Foldy-Wouthuysen(FW)transformation to the Dirac Hamiltonian for a particle in an external electromagnetic field.The results are consistent with the previous work at the mα^(6) and mα^(8) order correction[Phys.Rev.A 71012503(2005);Phys.Rev.A 100012513(2019)].We also further consider the effect of anomalous magnetic moments,namely,the Dirac-Pauli equation,and obtain FW-Hamiltonians at the same order.The results obtained can be used for the subsequent calculation of relativistic and radiation effects in simple atomic and molecular systems.
文摘Introduction Frequency-dependent dielectric response is one of the important properties of ferroelectrics,reflecting the polarization response to high-frequency electric fields.Polarizations are closely related to ferroelectric domain structures,such as single domain,which represents the region with homogeneous polarizations direction.Ferroelectrics usually possess complex domain structures with domain walls(DWs)separating adjacent homogeneously polarized domains.DWs have attracted much attention during the past two decades due to their properties and potential for device designing.The related issues include DW motion,nonvolatile memory,topological defects,enhanced susceptibility,enhanced quality factor,low dielectric loss,and others.(Ba0.8,Sr0.2)TiO3(BST0.8)is a ferroelectric usually with multi-domain structures.Previous work identified two typical types of domain walls(DWs),i.e.,90°DWs and 180°DWs.The enhancement of dielectric response in systems with 90°DWs is now well understood,and the behavior of dielectric response in multi-domain systems with 180°DWs remains unclear.Therefore,gaining insights into how 180°DWs affect the dielectric response can clarify the effects in multidomain systems.Methods We performed molecular dynamics simulations using the ALFE-H code with the first-principles-based effective Hamiltonian method to study the BST0.8 system.All the calculations were performed in the NPT ensemble using the Evans-Hoover thermostat,and periodic boundary condition(PBC)along all three directions.To simulate the substrate,a uniform biaxial strain was fixed to the 1.55%in-plane strain.To analyze the multi-domain with different DWs,the simulations started with a self-constructed initial multi-domain polarization configuration.Subsequent 50 ps MD simulation was performed under chosen strains for structural relaxation.In the initial configuration,the magnitude of non-zero components of soft mode on each site was set to 0.1Å,atomic occupations(alloying)were randomized,and unless otherwise specified,all other mode variables were set to zero.The trajectory of local mode averaged over the supercell during MD simulations was extracted to calculate the dielectric response.The 8 ns MD simulations were performed to obtain an autocorrelation function for any time t ranging from 0 to 1 ns by one step of 10 fs.The fast Fourier transformation(FFT)was performed to calculate the dielectric response.Then two uncoupled damped harmonic oscillators(DHOs)were used to fit the data of dielectric response.Results and discussion The dielectric response of single domain at 300 K with the different electric fields along[110]from 0 to 2 MV/cm was computed.The computational results can be well fitted with the model of two uncoupled DHOs.The real and imaginary parts of the predicted dielectric response at each chosen electric field both exhibit two peaks.As the electric field increases,the low-frequency mode with 300 GHz at zero field in the system gradually disappears,and a high-frequency mode of larger than 8 THz appears when electric field is larger than 1 MV/cm.The high frequencies modes of 3 THz at zero filed and 8 THz under 1 MV/cm shift towards higher frequencies as the electric field increases.In other words,the present simulations reveal that it is possible to manipulate the frequency of peaks in dielectric response via changing the magnitude of the external electric field.The dielectric responses of multi-domain with 90°DWs and 180°DWs are further analyzed.According to the experimental PFM results,the multi-domain structures are simulated and the dielectric response through MD simulations is calculated.The analysis of the dielectric response of single domain structure and multi-domain structures shows that the single domain structures exhibit high-frequency peaks at>300 GHz,whereas the multi-domain structures exhibit low-frequency peaks at 8 GHz and 120 GHz for 180°DWs system and at 10 GHz for 90°DWs system,revealing that there exists a low-frequency mode related to collective oscillation of DWs in multi-domain structures.In addition,the frequencies of peaks in multi-domain with DWs are in a gigahertz range,whereas the single domain structure exhibits peaks in a terahertz range.The contribution of DWs to the dielectric response primarily arises from the timescale of DWs motion,such as sliding or breathing,which differs significantly from the high-frequency vibrations of optical phonon modes.The vibrational frequency of DWs is much lower,with relaxation times in the order of nanoseconds,resulting in a response frequency in GHz range,which is far below the terahertz range of optical phonon modes.Therefore,DWs oscillations dominate the dielectric response at a low frequency.Moreover,multi-domain structure with 180°DWs exhibits a unique low frequency mode at 120 GHz,which is significantly different from single domain and 90°DWs system.In other words,multi-domain structures with 180°DWs and 90°DWs exhibit different dielectric responses.There exists a common low-frequency mode related to the oscillations of DWs in BST0.8.Conclusions It was possible to manipulate the frequency of peaks in dielectric response of single domain through changing the magnitude of the external electric field.Domain walls oscillations dominated the dielectric response in a low frequency gigahertz range,whereas the single domain structures exhibited resonant peaks in a terahertz range.Moreover,multi-domain structures with different domain walls in BST0.8 had different dielectric responses,but the both have a same low-frequency mode at 10 GHz related to the domain walls oscillations.The results of this study indicated the dielectric response behaviors of ferroelectrics induced in an external electric field and internal multi-domain configurations and provided the potential mechanisms and guidance for optimizing application performance.
基金Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100)the National Key Research and Development Program of China (Grant No. 2019YFA0307900)。
文摘Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.
基金This work is supported by the National Natural Science Foundation of China （No.20903085）, the NKBRSF 2010CB9230, and RFBR-Russia （No.06-05- 39016）. The support of the Groupement de Recherche International SAMIA （Spectroscopie d＇Absorption des Mol@cules d＇Interet Atmospherique） between CNRS （France）, RFBR （Russia） and CAS （China） is also acknowledged.
文摘High-resolution ro-vibrational spectroscopy of ^15N2^16O in 1650-3450 cm-1 region is studied using highly enriched isotopologue sample. The positions of more than 7300 lines of ^15N2^16O isotopologue were measured with a typical accuracy of 5.0×10-4 cm-1. The transitions were rovibrationally assigned on the basis of the global effective Hamiltonian model. The band by band analysis allowed for the determination of the rovibrational parameters of a total of 73 bands. 29 of them are newly reported and more rotational transitions have been observed for the others. The maximum deviation of the preidictions of the effective Hamiltonian model is up to 0.70 cm-1 for the ^15N2^16O species.
基金Supported by the National Natural Science Foundation of China(NNSFC)under Grant Nos.10975027,11275036,and 11047002
文摘Using the effective Hamiltonian method, we analyze the B0-B0 mixing in the extension of the standard model （SM） where baryon number and lepton number are local gauge symmetries. The numerical results indicate the correction from the extra particles to the mass difference ArnB is significant. There is a 60% enhancement compared to the SM prediction for AraB at most, which agrees with the current experimental result.
基金Supported by National Natural Science Foundation of China under Grant No.10774192
文摘We study the dynamics of the multipartite systems nonresonantly interacting with electromagnetic fields, focusing on the large detuning limit for the effective Hamiltonian. Due to the many-particle interference effects, the more rigorous large detuning condition for neglecting the rapidly oscillating terms for the effective Plamiltonian should be △ 〉〉 N^1/2 g, instead of △ 〉〉 g usually used in the literature even in the case of multipartite systems, with N the number of microparticles involved, g the coupling strength, A the detuning. This result is significant since merely the satisfaction of the original condition will result in the invalidity of the effective Hamiltonian and the errors of the parameters associated with the detuning in the multipartite case.
基金Supported by National Natural Science Foundation of China under Grant No.10604002
文摘Starting from the formal solution to the Heisenberg equation, we revisit an universal model for a quantum open system with a harmonic oscillator linearly coupled to a boson bath. The analysis of the decay process for a Fock state and a coherent state demonstrate that this method is very useful in dealing with the problems in decay process of the open system. For finite temperatures, the calculations of the reduced density matrix and the mean excitation number for the open system show that an initiaJ coherent state will evolve into a temperature-dependant coherent state after tracing over the bath variables. Also in short-time limit, a temperature-dependant effective Hamiltonian for the open system characterizes the decay process of the open system.
基金supported by the National Natural Science Foundation of China(Grant No.12374092)the Natural Science Basic Research Program of Shaanxi(Program No.2023-JC-YB-017)+8 种基金the Shaanxi Fundamental Science Research Project for Mathematics and Physics(Grant No.22JSQ013)the“Young Talent Support Plan”of Xi'an Jiaotong University,the Open Project of State Key Laboratory of Surface Physics(Grant No.KF2023_06)the Xiaomi Young Talents Program.B.X.acknowledges financial support from the National Natural Science Foundation of China(Grant Nos.12311530693 and U24A2013)Jiangsu Shuangchuang Project(JSSCTD202209)the support from Priority Academic Program Development(PAPD)of Jiangsu Higher Education Institutionsfunding from the Luxembourg National Research Fund through Grant No.C21/MS/15799044/FERRODYNAMICSsupported by the National Science Foundation Q-AMASE-i Program under NSF Award No.DMR-1906383the ARO Grant No.W911NF-21-1-0113the Vannevar Bush Faculty Fellowship(VBFF)Grant No.N00014-20-1-2834 from the Department of Defense,an Impact Grant from ARA and Grant No.FA9550-23-1-0500 from ONR(Depscor).
文摘The electrocaloric(EC)effect characterizes the change in temperature or entropy of a material under the application of an external electric field.Ferroelectric and multiferroic materials have attracted considerable interest due to their potential for efficient solid-state refrigeration in a broad range of applications.In this review,we present recent applications of first-principles-based effective Hamiltonian,secondprinciples method,and spin Heisenberg model to study the EC effect in ferroelectrics,relaxor ferroelectrics,and multiferroic materials.Specifically,these methods are used to investigate the EC effect in perovskite ferroelectrics Pb(Zr_(0.4)Ti_(0.6))O_(3),(Ba_(0.5)Sr_(0.5))TiO_(3),PbTiO_(3),BaTiO_(3)and PbTiO_(3)/SrTiO_(3)superlattices,relaxor ferroelectrics Ba(Zr,Ti)O_(3)and Pb(Mg,Nb)O_(3),as well as rare-earth-substituted BiFeO_(3),BiCoO_(3)and BiFeO_(3)multiferroics,and Nd-substituted BiFeO_(3)antiferroelectric solid solutions.Large electrocaloric responses are predicted in some of these compounds.In addition,we review the phenomenological models that can be used to analyze and understand these EC effect results.
基金supported by the National Key R&D Program of China(Grant No.2022YFA1402901)National Natural Science Foundation of China(Grant Nos.11825403,11991061,12188101,12174060,and 12274082)+3 种基金the Guangdong Major Project of the Basic and Applied Basic Research(Grant No.2021B0301030005)Shanghai Pilot Program for Basic Research—FuDan University 21TQ1400100(Grant No.23TQ017)support from the Shanghai Science and Technology Committee(Grant No.23ZR1406600)support from the Scientific Research Project of Universities in Anhui Province(Grant No.2024AH040216)。
文摘Multiaxial magnetic anisotropy(MA)refers to the phenomenon that multiple axes of the magnetic crystal correspond to different energy minima.Compared with the common uniaxial magnetic anisotropy,multiaxial MA facilitates novel forms of applications in spintronics.Here,by combining the first-principles-based spin Hamiltonian and tight-binding(TB)method,we reveal the microscopic origins,instead of the common phenomenological understanding,of biaxial MA and triaxial MA.In the example system of NiO,it is found that the multiple minima result from the fourth-order and the sixth-order single ion interactions,while the difference between[110]and[110]directions originates from a second-order bond-dependent anisotropic pair interaction(i.e.,the so-called Gamma interaction).Moreover,through the application of a newly developed general spin dependent TB approach,it is revealed that the triaxial MA arises from the special spin-orbital entangled Hund term,which is different from the orbital-independent Hund term in the usual Slater Koster TB method.Our work thus not only leads to a thorough understanding of the multiaxial MA in NiO,but also establishes a methodology that can be widely used to explore the microscopic origins of MA in different magnets.
基金the National Natural Science Foundation of China (21290194)
文摘This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.
基金supported by the National Natural Science Foundation of China(Grant No.51972028)the State Key Development Program for Basic Research of China(Grant No.2019YFA0307900).
文摘The performance parameters for characterizing the electrocaloric effect are isothermal entropy change and the adiabatic temperature change,respectively.This paper reviews the electrocaloric effect of ferroelectric materials based on different theoretical models.First,it provides four different calculation scales(the first-principle-based effective Hamiltonian,the Landau-Devonshire thermodynamic theory,phase-field simulation,and finite element analysis)to explain the basic theory of calculating the electrocaloric effect.Then,it comprehensively reviews the recent progress of these methods in regulating the electrocaloric effect and the generation mechanism of the electrocaloric effect.Finally,it summarizes and anticipates the exploration of more novel electrocaloric materials based on the framework constructed by the different computational methods.
文摘This paper explores the numerical study of quantum many-body systems with an emphasis on exact diagonalization techniques.The complexity of strongly correlated systems,often governed by large Hilbert spaces,presents significant computational challenges,making exact solutions d ifficult.In this work,we examine methods to simplify these systems by leveraging techniques such as the Schrieffer-Wolff transformation,which decouples high-energy and low-energy states,and the use of symmetry operators to block-diagonalize Hamiltonians and so on.These approaches are demonstrated with examples such as the hydrogen atom and a lambda system.The second part of the paper focuses on specific case studies,including a one-dimensional spin model and Bose-Hubbard model.The latter is crucial for understanding the behavior of interacting bosons in lattice systems and phenomena such as the superfluid-Mott i nsulator t ransition.We present a detailed investigation of t he phase diagram f or t he onedimensional Bose-Hubbard model using both exact diagonalization and mean field theory,providing insights into its quantum phase transitions.This study underscores the potential of exact diagonalization in quantum simulations and highlights its relevance for experimental setups involving trapped ions and superconducting qubits.
基金the National Natrual Science Foundation of China (21290193)
文摘This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on the time-dependent density functional theory (TDDFT) and valence bond (VB) theory, and is expected to be computationally effective and accurate as well. Research works on the following related subjects will be performed: (1) The analytical energy-derivative approaches for electronically excited state within TDDFT will be developed to reduce bypass the computational costs in the calculation of molecular excited-state properties. (2) The ab initio methods for electronically excited state based on VB theory and hybrid TDDFT-VB method will be developed to overcome the limitations of current TDDFT in simulating photophysics and photochemistry. (3) For larger aggregates, neither ab initio methods nor TDDFT is applicable. We intend to build the effective model Hamiltonian by developing novel theoretical and computational methods to calculate the involved microscopic physical parameters from the first-principles methods. The constructed effective Hamiltonian is then used to describe the excitonic states and excitonic dynamics of the natural or artificial photosynthesized systems, organic or inorganic photovoltaic cell. (4) The condensed phase environment is taken into account by combining the developed theories and algorithms based on TDDFT and VB with the polarizable continuum solvent models (PCM), molecular mechanism (MM), classical electrodynamics (ED) or molecular dynamics (MD) theory. (5) Highly efficient software packages will be designed and developed.
