Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions compu...Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions computed from first principles,has enabled reliable predictions of coupled electron and lattice dynamics.However,the timescales and system sizes accessible with this approach are still limited,with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals.As a result,only a few examples of these calculations exist,mainly for two-dimensional(2D)materials.Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons.Relative to conventional(non-adaptive)time-stepping,our approach achieves a 10x speedup for a target accuracy,or greater accuracy by 3–6 orders of magnitude for the same computational cost,enabling efficient calculations in both 2D and bulk materials.This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to~100 ps,as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials(silicon and gallium arsenide).In addition to improved efficiency,our adaptive method can resolve the characteristic rates of different physical processes,thus naturally bridging different timescales.This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedomin matter.Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials,including driven lattice dynamics with phonons coupled to electrons,spin,and other degrees of freedom.展开更多
Surface states are expected to play a key role in broadband terahertz(THz) emitters, where photoexcited carrier distributions are confined within about 1 μm of the surface. Optical pump and THz probe spectroscopy was...Surface states are expected to play a key role in broadband terahertz(THz) emitters, where photoexcited carrier distributions are confined within about 1 μm of the surface. Optical pump and THz probe spectroscopy was used to study the dynamics of nonequilibrium charge carriers in both textured and non-textured GaAs substrates.Our findings show that the textured surface acts as an antireflective layer, greatly boosting the infrared pump laser's coupling efficiency into the semi-insulating GaAs substrate. Additionally, texturing introduces a trapassisted recombination pathway, speeding up carrier relaxation and thus reducing Joule heating. Under the same pumping and bias field conditions, the coarse-textured GaAs photoconductive antenna shows nearly 7.85 times stronger THz emission amplitude than the non-textured device, along with improvement in signal-to-noise ratio.At a fixed bias field, higher pump power increases photogenerated carrier density, causing bias field screening and subsequent saturation of THz emission. At fixed pump power, when the bias field reaches ~2.5 kV/cm, both THz emission and photocurrent spectra show a clear kink, signaling intervalley scattering from the Γ valley to the L(X) valleys under high electric fields.展开更多
We study the quench dynamics of noninteracting ultracold atoms loaded in one-dimensional （1D） optical lattices with artificial gauge fields, which are modeled by lattices with complex hopping coefficients. After sud...We study the quench dynamics of noninteracting ultracold atoms loaded in one-dimensional （1D） optical lattices with artificial gauge fields, which are modeled by lattices with complex hopping coefficients. After suddenly changing the hopping coefficient, time evolutions of the density distribution, momentum distribution, and mass current at the center are studied for both finite uniform systems and trapped systems. Effects of filling factor, system size, statistics, harmonic trap, and phase difference in hopping are identified, and some interesting phenomena show up. For example, for a finite uniform fermionic system shock and rarefaction wave plateaus are formed at two ends, whose wave fronts move linearly with speed equaling to the maximal absolute group velocity. While for a finite uniform bosonic system the whole density distribution moves linearly at the group velocity. Only in a finite uniform fermionic system there can be a constant quasi- steady-state current, whose amplitude is decided by the phase difference and filling factor. The quench dynamics can be tested in ultracold atoms with minimal modifications of available experimental techniques, and it is a very interesting and fundamental example of the transport phenomena and the nonequilibrium dynamics.展开更多
The Kibble-Zurek (KZ) effect offers an overarching description of dynamical scaling behavior near a critical point.[1,2] Originally proposed in a classical setup,the KZ effect has been generalized to quantum phase tra...The Kibble-Zurek (KZ) effect offers an overarching description of dynamical scaling behavior near a critical point.[1,2] Originally proposed in a classical setup,the KZ effect has been generalized to quantum phase transitions[3-5] and is actively explored on quantum simulation platforms.[6-9] Exploring how the KZ effect fares across different criticalities has proven to be a rewarding pursuit,significantly enriching our understanding of nonequilibrium quantum dynamics.[3-5,10-23]展开更多
Carbon nanotubes(CNTs)are widely used in various fields owing to their unique properties.In this study,three different types of nitrogen-doped CNT heterojunctions were constructed:parallel-doped(PCNT),vertically doped...Carbon nanotubes(CNTs)are widely used in various fields owing to their unique properties.In this study,three different types of nitrogen-doped CNT heterojunctions were constructed:parallel-doped(PCNT),vertically doped(VCNT),and mesh-doped(MCNT).Non-equilibrium molecular dynamics(NEMD)simulations were conducted to investigate their heat flux and thermal rectification(TR)effects.The results show that heat flux preferentially flows from nitrogen-doped regions to undoped regions,exhibiting distinct thermal rectification behavior,with PCNT showing the most pronounced effect.Interestingly,the TR ratio of the zigzag PCNT is significantly higher than that of the armchair PCNT.Subsequently,we examined the effects of system length and diameter on the TR ratio of the PCNT and found that the TR ratio increases and then decreases with increasing model length.In addition,the effect of defect density on the heat flux of the PCNT is peculiar.The phonon density of states,phonon dispersion,participation ratio,and phonon spectral heat flux were analyzed to elucidate the thermal transport behavior of phonons in the nanotubes.This study provides insights into the development and design of nitrogen-doped CNT thermal rectifiers.展开更多
Disordered ferromagnets with a domain structure that exhibit a hysteresis loop when driven by the external magnetic field are essential materials for modern technological applications.Therefore,the understanding and p...Disordered ferromagnets with a domain structure that exhibit a hysteresis loop when driven by the external magnetic field are essential materials for modern technological applications.Therefore,the understanding and potential for controlling the hysteresis phenomenon in thesematerials,especially concerning the disorder-induced critical behavior on the hysteresis loop,have attracted significant experimental,theoretical,and numerical research efforts.We review the challenges of the numerical modeling of physical phenomena behind the hysteresis loop critical behavior in disordered ferromagnetic systems related to the non-equilibriumstochastic dynamics of domain walls driven by external fields.Specifically,using the extended Random Field Ising Model,we present different simulation approaches and advanced numerical techniques that adequately describe the hysteresis loop shapes and the collective nature of the magnetization fluctuations associated with the criticality of the hysteresis loop for different sample shapes and varied parameters of disorder and rate of change of the external field,as well as the influence of thermal fluctuations and demagnetizing fields.The studied examples demonstrate how these numerical approaches reveal newphysical insights,providing quantitativemeasures of pertinent variables extracted from the systems’simulated or experimentally measured Barkhausen noise signals.The described computational techniques using inherent scale-invariance can be applied to the analysis of various complex systems,both quantum and classical,exhibiting non-equilibrium dynamical critical point or self-organized criticality.展开更多
The current form of Tsallis distribution for a Hamiltonian system with an arbitrary potential is found to represent a simple isothermal situation. This paper finds that the q-exponential of a sum can be applied as the...The current form of Tsallis distribution for a Hamiltonian system with an arbitrary potential is found to represent a simple isothermal situation. This paper finds that the q-exponential of a sum can be applied as the product of the q- exponential based on the probabilistically independent postulate employed in nonextensive statistical mechanics. Under this framework, a new form of Tsallis distribution is suggested. It shows that the new form of Tsallis distribution can supply the statistical description for the nonequilibrium dynamical property of the Hamiltonian system governed by an arbitrary potential, and it is found to be one potential statistical distribution for the dark matter.展开更多
The thermal conductivity of complex fluid materials （dusty plasmas） has been explored through novel Evan-Gillan homogeneous non-equilibrium molecular dynamic （HNEMD） algorithm. The thermal conductivity coefficient...The thermal conductivity of complex fluid materials （dusty plasmas） has been explored through novel Evan-Gillan homogeneous non-equilibrium molecular dynamic （HNEMD） algorithm. The thermal conductivity coefficient obtained from HNEMD is dependent on various plasma parameters （T,k）. The proposed algorithm gives accurate results with fast convergence and small size effect over a wide range of plasma parameters. The cross microscopic heat energy current is discussed in association with variation of temperature （1/Г） and external perturbations （Pz）. The thermal conductivity obtained from HNEMD simulations is found to be very good agreement and more reliable than previously known numerical techniques of equilibrium molecular dynarnic, nonequilibrium molecular dynamic simulations. Our new investigations point to an effective conclusion that the thermal conductivity of complex dusty plasmas is dependent on an extensive range of plasma coupling （P） and screening parameter （k） and it varies by the alteration in these parameters. It is also shown that a different approach is used for computations of thermal conductivity in 2D complex plasmas and can be appropriate method for behaviors of complex systems.展开更多
We study the size dependency of heat conduction in one-dimensional diatomic FPU-β lattices and establish that for low dimensional material,contribution from optical phonons is found more effective to the thermal cond...We study the size dependency of heat conduction in one-dimensional diatomic FPU-β lattices and establish that for low dimensional material,contribution from optical phonons is found more effective to the thermal conductivity and enhance heat transport in the thermodynamic limit N →∞.For the finite size,thermal conductivity of 1D diatomic lattice is found to be lower than 1D monoatomic chain of the same size made up of the constituent particle of the diatomic chain.For the present 1D diatomic chain,obtained value of power divergent exponent of thermal conductivity0.428±0.001 and diffusion exponent 1.2723 lead to the conclusions that increase in the system size,increases the thermal conductivity and existence of anomalous energy diffusion.Existing numerical data supports our findings.展开更多
The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due ...The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due to the complex nonlinear responses in systems where lattice excitations interact,particularly in crystals composed of light atoms or at low temperatures where the quantum nature of ions becomes significant.In this work,we address the nonequilibrium quantum ionic dynamics from first principles.Our approach is general and can be applied to simulate any crystal,in combination with a first-principles treatment of electrons or external machine-learning potentials.It is implemented by leveraging the nonequilibrium time-dependent self-consistent harmonic approximation(TD-SCHA),with a stable,energy-conserving,correlated stochastic integration scheme that achieves an accuracy of O(dt^(3)).We benchmark the method with both a simple onedimensional model to test its accuracy and a realistic 40-atom cell of SrTiO_(3)under THz laser pump,paving the way for simulations of ultrafast THz-Xraypump-probe spectroscopy like those performed in synchrotron facilities.展开更多
Multidimensional coherent spectroscopy(MDCS)has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems.More recently,the technique...Multidimensional coherent spectroscopy(MDCS)has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems.More recently,the technique has also been applied to correlated electronmaterials,where the interplay of localized and itinerant states makes the interpretation of the spectra more challenging.Here we use the Keldysh contour representation of effective models and nonequilibrium dynamical mean field theory to systematically study theMDCSsignals of prototypical correlated lattice systems.By analyzing the current induced by sequences of ultrashort laser pulseswe demonstrate the usefulness ofMDCS as a diagnostic tool for excitation pathways and coherent processes in correlated solids.Wealso show that this technique allows to extract detailed information on the nature and evolution of photo-excited nonequilibrium states.展开更多
Probing the ideal limit of interfacial thermal conductance(ITC)in two-dimensional(2D)heterointerfaces is of paramount importance for assessing heat dissipation in 2D-based nanoelectronics.Using graphene/hexagonal boro...Probing the ideal limit of interfacial thermal conductance(ITC)in two-dimensional(2D)heterointerfaces is of paramount importance for assessing heat dissipation in 2D-based nanoelectronics.Using graphene/hexagonal boron nitride(Gr/h-BN),a structurally isomorphous heterostructure with minimal mass contrast,as a prototype,wedevelop an accurate yet highly efficient machine-learned potential(MLP)model,which drives nonequilibrium molecular dynamics(NEMD)simulations on a realistically large systemwith over 300,000 atoms,enabling us to report the ideal limit range of ITC for 2D heterostructures at room temperature.We further unveil an intriguing stackingsequence-dependent ITC hierarchy in the Gr/h-BN heterostructure,which can be connected to moirépatterns and is likely universal in van der Waals layered materials.The underlying atomic-level mechanisms can be succinctly summarized as energy-favorable stacking sequences facilitating outof-plane phonon energy transmission.This work demonstrates that MLP-driven MD simulations can serve as a new paradigm for probing and understanding thermal transport mechanisms in 2D heterostructures and other layered materials.展开更多
The quest for realizing novel fundamental physical effects and practical applications in ambient conditions has led to tremendous interest in microcavity exciton polaritons working in the strong coupling regime at roo...The quest for realizing novel fundamental physical effects and practical applications in ambient conditions has led to tremendous interest in microcavity exciton polaritons working in the strong coupling regime at room temperature.In the past few decades,a wide range of novel semiconductor systems supporting robust exciton polaritons have emerged,which has led to the realization of various fascinating phenomena and practical applications.This paper aims to review recent theoretical and experimental developments of exciton polaritons operating at room temperature,and includes a comprehensive theoretical background,descriptions of intriguing phenomena observed in various physical systems,as well as accounts of optoelectronic applications.Specifically,an in-depth review of physical systems achieving room temperature exciton polaritons will be presented,including the early development of ZnO and GaN microcavities and other emerging systems such as organics,halide perovskite semiconductors,carbon nanotubes,and transition metal dichalcogenides.Finally,a perspective of outlooking future developments will be elaborated.展开更多
基金supported by the U.S.Department of Energy,Office of Science,under the Office of Advanced Scientific Computing Research and Office of Basic Energy Sciences,through the Scientific Discovery through Advanced Computing(SciDAC)program,including support from the Frameworks,Algorithms and Software Technologies for Mathematics(FASTMath)Institute,the Next-Generation Scientific Software Technologies Program,and the SciDAC Partnership“Traversing the death valley between short and long times in non-equilibrium quantum dynamics”under the Award Numbers DE-SC0022088(Caltech)DE-AC52-07NA27344(LLNL)+2 种基金J.Y.,I.M.and M.B.acknowledge additional support by the Liquid Sunlight Alliance,which is supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,Fuels from Sunlight Hub under Award Number DE-SC0021266For the development of the interface between PERTURBO and SUNDIALS,J.Y.and M.B.were supported by the National Science Foundation under Grant No.OAC-2209262.This work was performed in part under the auspices of the U.S.Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.LLNL-JRNL-2001089This research used resources of the National Energy Research Scientific Computing Center(NERSC),a U.S.Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory,operated under Contract No.DE-AC02-05CH11231.
文摘Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions computed from first principles,has enabled reliable predictions of coupled electron and lattice dynamics.However,the timescales and system sizes accessible with this approach are still limited,with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals.As a result,only a few examples of these calculations exist,mainly for two-dimensional(2D)materials.Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons.Relative to conventional(non-adaptive)time-stepping,our approach achieves a 10x speedup for a target accuracy,or greater accuracy by 3–6 orders of magnitude for the same computational cost,enabling efficient calculations in both 2D and bulk materials.This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to~100 ps,as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials(silicon and gallium arsenide).In addition to improved efficiency,our adaptive method can resolve the characteristic rates of different physical processes,thus naturally bridging different timescales.This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedomin matter.Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials,including driven lattice dynamics with phonons coupled to electrons,spin,and other degrees of freedom.
基金supported by the National Key Research and Development Program of China (Grant No.2023YFF0719200)the National Natural Science Foundation of China (Grant Nos.62322115,U24A20226,62588201,62435010,and 62335012)+2 种基金the 111 Project (Grant No.D18014)the Key project supported by Science and Technology Commission Shanghai Municipality (Grant No.YDZX20193100004960)Science and Technology Commission of Shanghai Municipality (Grant Nos.22JC1400200 and 21S31907400)。
文摘Surface states are expected to play a key role in broadband terahertz(THz) emitters, where photoexcited carrier distributions are confined within about 1 μm of the surface. Optical pump and THz probe spectroscopy was used to study the dynamics of nonequilibrium charge carriers in both textured and non-textured GaAs substrates.Our findings show that the textured surface acts as an antireflective layer, greatly boosting the infrared pump laser's coupling efficiency into the semi-insulating GaAs substrate. Additionally, texturing introduces a trapassisted recombination pathway, speeding up carrier relaxation and thus reducing Joule heating. Under the same pumping and bias field conditions, the coarse-textured GaAs photoconductive antenna shows nearly 7.85 times stronger THz emission amplitude than the non-textured device, along with improvement in signal-to-noise ratio.At a fixed bias field, higher pump power increases photogenerated carrier density, causing bias field screening and subsequent saturation of THz emission. At fixed pump power, when the bias field reaches ~2.5 kV/cm, both THz emission and photocurrent spectra show a clear kink, signaling intervalley scattering from the Γ valley to the L(X) valleys under high electric fields.
基金supported by the National Natural Science Foundation of China(Grant Nos.11374331,11304364,and 11534014)
文摘We study the quench dynamics of noninteracting ultracold atoms loaded in one-dimensional （1D） optical lattices with artificial gauge fields, which are modeled by lattices with complex hopping coefficients. After suddenly changing the hopping coefficient, time evolutions of the density distribution, momentum distribution, and mass current at the center are studied for both finite uniform systems and trapped systems. Effects of filling factor, system size, statistics, harmonic trap, and phase difference in hopping are identified, and some interesting phenomena show up. For example, for a finite uniform fermionic system shock and rarefaction wave plateaus are formed at two ends, whose wave fronts move linearly with speed equaling to the maximal absolute group velocity. While for a finite uniform bosonic system the whole density distribution moves linearly at the group velocity. Only in a finite uniform fermionic system there can be a constant quasi- steady-state current, whose amplitude is decided by the phase difference and filling factor. The quench dynamics can be tested in ultracold atoms with minimal modifications of available experimental techniques, and it is a very interesting and fundamental example of the transport phenomena and the nonequilibrium dynamics.
文摘The Kibble-Zurek (KZ) effect offers an overarching description of dynamical scaling behavior near a critical point.[1,2] Originally proposed in a classical setup,the KZ effect has been generalized to quantum phase transitions[3-5] and is actively explored on quantum simulation platforms.[6-9] Exploring how the KZ effect fares across different criticalities has proven to be a rewarding pursuit,significantly enriching our understanding of nonequilibrium quantum dynamics.[3-5,10-23]
基金supported by the National Natural Science Foundation of China(Grant No.52476071)the Natural Science Foundation of Hebei Province(Grant No.A2024502008).
文摘Carbon nanotubes(CNTs)are widely used in various fields owing to their unique properties.In this study,three different types of nitrogen-doped CNT heterojunctions were constructed:parallel-doped(PCNT),vertically doped(VCNT),and mesh-doped(MCNT).Non-equilibrium molecular dynamics(NEMD)simulations were conducted to investigate their heat flux and thermal rectification(TR)effects.The results show that heat flux preferentially flows from nitrogen-doped regions to undoped regions,exhibiting distinct thermal rectification behavior,with PCNT showing the most pronounced effect.Interestingly,the TR ratio of the zigzag PCNT is significantly higher than that of the armchair PCNT.Subsequently,we examined the effects of system length and diameter on the TR ratio of the PCNT and found that the TR ratio increases and then decreases with increasing model length.In addition,the effect of defect density on the heat flux of the PCNT is peculiar.The phonon density of states,phonon dispersion,participation ratio,and phonon spectral heat flux were analyzed to elucidate the thermal transport behavior of phonons in the nanotubes.This study provides insights into the development and design of nitrogen-doped CNT thermal rectifiers.
基金Djordje Spasojevic and Svetislav Mijatovic acknowledge the support from the Ministry of Science,TechnologicalDevelopment and Innovation of the Republic of Serbia(Agreement No.451-03-65/2024-03/200162)S.J.ibid.(Agreement No.451-03-65/2024-03/200122)Bosiljka Tadic from the Slovenian Research Agency(program P1-0044).
文摘Disordered ferromagnets with a domain structure that exhibit a hysteresis loop when driven by the external magnetic field are essential materials for modern technological applications.Therefore,the understanding and potential for controlling the hysteresis phenomenon in thesematerials,especially concerning the disorder-induced critical behavior on the hysteresis loop,have attracted significant experimental,theoretical,and numerical research efforts.We review the challenges of the numerical modeling of physical phenomena behind the hysteresis loop critical behavior in disordered ferromagnetic systems related to the non-equilibriumstochastic dynamics of domain walls driven by external fields.Specifically,using the extended Random Field Ising Model,we present different simulation approaches and advanced numerical techniques that adequately describe the hysteresis loop shapes and the collective nature of the magnetization fluctuations associated with the criticality of the hysteresis loop for different sample shapes and varied parameters of disorder and rate of change of the external field,as well as the influence of thermal fluctuations and demagnetizing fields.The studied examples demonstrate how these numerical approaches reveal newphysical insights,providing quantitativemeasures of pertinent variables extracted from the systems’simulated or experimentally measured Barkhausen noise signals.The described computational techniques using inherent scale-invariance can be applied to the analysis of various complex systems,both quantum and classical,exhibiting non-equilibrium dynamical critical point or self-organized criticality.
基金supported by the National Natural Science Foundation of China (Grant No. 10675088)
文摘The current form of Tsallis distribution for a Hamiltonian system with an arbitrary potential is found to represent a simple isothermal situation. This paper finds that the q-exponential of a sum can be applied as the product of the q- exponential based on the probabilistically independent postulate employed in nonextensive statistical mechanics. Under this framework, a new form of Tsallis distribution is suggested. It shows that the new form of Tsallis distribution can supply the statistical description for the nonequilibrium dynamical property of the Hamiltonian system governed by an arbitrary potential, and it is found to be one potential statistical distribution for the dark matter.
文摘The thermal conductivity of complex fluid materials （dusty plasmas） has been explored through novel Evan-Gillan homogeneous non-equilibrium molecular dynamic （HNEMD） algorithm. The thermal conductivity coefficient obtained from HNEMD is dependent on various plasma parameters （T,k）. The proposed algorithm gives accurate results with fast convergence and small size effect over a wide range of plasma parameters. The cross microscopic heat energy current is discussed in association with variation of temperature （1/Г） and external perturbations （Pz）. The thermal conductivity obtained from HNEMD simulations is found to be very good agreement and more reliable than previously known numerical techniques of equilibrium molecular dynarnic, nonequilibrium molecular dynamic simulations. Our new investigations point to an effective conclusion that the thermal conductivity of complex dusty plasmas is dependent on an extensive range of plasma coupling （P） and screening parameter （k） and it varies by the alteration in these parameters. It is also shown that a different approach is used for computations of thermal conductivity in 2D complex plasmas and can be appropriate method for behaviors of complex systems.
基金Computer facility developed under DST-FIST Level–I programme,Department of Science and Technology,Government of India,New Delhi and financial assistance under DRS-SAP-I from University Grants Commission,New Delhi
文摘We study the size dependency of heat conduction in one-dimensional diatomic FPU-β lattices and establish that for low dimensional material,contribution from optical phonons is found more effective to the thermal conductivity and enhance heat transport in the thermodynamic limit N →∞.For the finite size,thermal conductivity of 1D diatomic lattice is found to be lower than 1D monoatomic chain of the same size made up of the constituent particle of the diatomic chain.For the present 1D diatomic chain,obtained value of power divergent exponent of thermal conductivity0.428±0.001 and diffusion exponent 1.2723 lead to the conclusions that increase in the system size,increases the thermal conductivity and existence of anomalous energy diffusion.Existing numerical data supports our findings.
基金funded by the Swiss National Science Foundation(SNSF,mobility fellowship P500PT\_217861)the Department of Navy award N00014-20-1-2418 issued by the Office of Naval Research and Robert Bosch LLC.L.M.thanks the European Union under the program Horizon 2020 for the award and funding of the MSCA individual fellowship(grant number 101018714)Computational resources were provided by the FAS Division of Science Research Computing Group at Harvard University.
文摘The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due to the complex nonlinear responses in systems where lattice excitations interact,particularly in crystals composed of light atoms or at low temperatures where the quantum nature of ions becomes significant.In this work,we address the nonequilibrium quantum ionic dynamics from first principles.Our approach is general and can be applied to simulate any crystal,in combination with a first-principles treatment of electrons or external machine-learning potentials.It is implemented by leveraging the nonequilibrium time-dependent self-consistent harmonic approximation(TD-SCHA),with a stable,energy-conserving,correlated stochastic integration scheme that achieves an accuracy of O(dt^(3)).We benchmark the method with both a simple onedimensional model to test its accuracy and a realistic 40-atom cell of SrTiO_(3)under THz laser pump,paving the way for simulations of ultrafast THz-Xraypump-probe spectroscopy like those performed in synchrotron facilities.
基金supported by the Swiss National Science Foundation through the Research Unit QUAST of Deutsche Foschungsgemeinschaft(FOR5249)Grant No.200021-196966.The calculations were performed on the Beo05 cluster at the University of Fribourg.
文摘Multidimensional coherent spectroscopy(MDCS)has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems.More recently,the technique has also been applied to correlated electronmaterials,where the interplay of localized and itinerant states makes the interpretation of the spectra more challenging.Here we use the Keldysh contour representation of effective models and nonequilibrium dynamical mean field theory to systematically study theMDCSsignals of prototypical correlated lattice systems.By analyzing the current induced by sequences of ultrashort laser pulseswe demonstrate the usefulness ofMDCS as a diagnostic tool for excitation pathways and coherent processes in correlated solids.Wealso show that this technique allows to extract detailed information on the nature and evolution of photo-excited nonequilibrium states.
基金support from the National Key R&D Program of China(Grant No.2022YFA1203100)the Research Grants Council of Hong Kong(Grant No.AoE/P-701/20)+3 种基金RGC GRF(No.14220022)T.L.sincerely thanks the Postgraduate Studentship from The Chinese University of Hong Kong.P.Y.is supported by the Israel Academy of Sciences and Humanities&the Council for Higher Education Excellence Fellowship Program for International Postdoctoral Researcherssupport from the National Natural Science Foundation of China(Nos.12472099 and 12102307)Z.Y.thanks the Stable Support Project of Shenzhen(No.20231122125728001).Some of the computations were conducted at the Supercomputing Center of Wuhan University.The authors also thank for the support of Open Source Supercomputing Center of S-A-I.
文摘Probing the ideal limit of interfacial thermal conductance(ITC)in two-dimensional(2D)heterointerfaces is of paramount importance for assessing heat dissipation in 2D-based nanoelectronics.Using graphene/hexagonal boron nitride(Gr/h-BN),a structurally isomorphous heterostructure with minimal mass contrast,as a prototype,wedevelop an accurate yet highly efficient machine-learned potential(MLP)model,which drives nonequilibrium molecular dynamics(NEMD)simulations on a realistically large systemwith over 300,000 atoms,enabling us to report the ideal limit range of ITC for 2D heterostructures at room temperature.We further unveil an intriguing stackingsequence-dependent ITC hierarchy in the Gr/h-BN heterostructure,which can be connected to moirépatterns and is likely universal in van der Waals layered materials.The underlying atomic-level mechanisms can be succinctly summarized as energy-favorable stacking sequences facilitating outof-plane phonon energy transmission.This work demonstrates that MLP-driven MD simulations can serve as a new paradigm for probing and understanding thermal transport mechanisms in 2D heterostructures and other layered materials.
基金Q.Xiong gratefully acknowledges funding support from the National Natural Science Foundation of China(12020101003)the State Key Laboratory of Low-Dimensional Quantum Physics at Tsinghua University.S.Ghosh gratefully acknowledges the support from the Excellent Young Scientists Fund Program(Overseas)of the National Natural Science Foundation of China.R.Su and T.Liew gratefully acknowledge the funding support from Nanyang Technological University via a start-up grant and the Singapore Ministry of Education via the AcRF Tier 3 Programme“Geometrical Quantum Materials”(MOE2018-T3-1-002).
文摘The quest for realizing novel fundamental physical effects and practical applications in ambient conditions has led to tremendous interest in microcavity exciton polaritons working in the strong coupling regime at room temperature.In the past few decades,a wide range of novel semiconductor systems supporting robust exciton polaritons have emerged,which has led to the realization of various fascinating phenomena and practical applications.This paper aims to review recent theoretical and experimental developments of exciton polaritons operating at room temperature,and includes a comprehensive theoretical background,descriptions of intriguing phenomena observed in various physical systems,as well as accounts of optoelectronic applications.Specifically,an in-depth review of physical systems achieving room temperature exciton polaritons will be presented,including the early development of ZnO and GaN microcavities and other emerging systems such as organics,halide perovskite semiconductors,carbon nanotubes,and transition metal dichalcogenides.Finally,a perspective of outlooking future developments will be elaborated.
