Convex feasibility problems are widely used in image reconstruction, sparse signal recovery, and other areas. This paper is devoted to considering a class of convex feasibility problem arising from sparse signal recov...Convex feasibility problems are widely used in image reconstruction, sparse signal recovery, and other areas. This paper is devoted to considering a class of convex feasibility problem arising from sparse signal recovery. We first derive the projection formulas for a vector onto the feasible sets. The centralized circumcentered-reflection method is designed to solve the convex feasibility problem. Some numerical experiments demonstrate the feasibility and effectiveness of the proposed algorithm, showing superior performance compared to conventional alternating projection methods.展开更多
The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ...The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ simulations with varied protocols to evaluate the effectiveness of different descriptors in predicting mechanical properties across both low-and high-pressure regimes.Our findings demonstrate that conventional structural and configurational descriptors fail to correlate with the mechanical response following pressure release,whereas the activation energy descriptor exhibits robust linearity with shear modulus after correcting for pressure effects.Notably,the soft mode parameter emerges as an ideal and computationally efficient alternative for capturing this mechanical behavior.These findings provide critical insights into the influence of pressure on glassy properties,integrating the distinct features of compressed glasses into a unified theoretical framework.展开更多
CXCR1 is a G-protein coupled receptor, transducing signals from chemokines, in particular the interleukin-8 （1L8） molecules. This study combines homology modeling and molecular dynamics simulation methods to study t...CXCR1 is a G-protein coupled receptor, transducing signals from chemokines, in particular the interleukin-8 （1L8） molecules. This study combines homology modeling and molecular dynamics simulation methods to study the structure of CXCRI-IL8 complex. By using CXCR4-vMIP-II crystallography structure as the homologous template, CXCRI-IL8 complex structure was constructed, and then refined using all-atom molecular dynamics simulations. Through extensive simulations, CXCRI-IL8 binding poses were investigated in detail. Furthermore, the role of the N-terminal of CXCR1 receptor was studied by comparing four complex models differing in the N-terminal sequences. The results indicate that the receptor N-terminal affects the binding of IL8 significantly. With a shorter N-terminal domain, the binding of IL8 to CXCR1 becomes unstable. The homology modeling and simulations also reveal the key receptor-ligand residues involved in the electrostatic interactions known to be vital for complex formation.展开更多
Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcript...Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replica- tion fidelity through the non-equilibrium enzymatic cycles. We briefly review computational efforts that have been made toward understanding mechano--chemical coupling and fidelity control mechanisms of the polymerase elongation. The polymerases are regarded as molecular information motors during the elongation process. It requires a full spectrum of computational approaches from multiple time and length scales to understand the full polymerase functional cycle. We stay away from quantum mechanics based approaches to the polymerase catalysis due to abundant former surveys, while ad- dressing statistical physics modeling approaches along with all-atom molecular dynamics simulation studies. We organize this review around our own modeling and simulation practices on a single subunit T7 RNA polymerase, and summarize commensurate studies on structurally similar DNA polymerases as well. For multi-subunit RNA polymerases that have been actively studied in recent years, we leave systematical reviews of the simulation achievements to latest computational chemistry surveys, while covering only representative studies published very recently, including our own work modeling structure-based elongation kinetic of yeast RNA polymerase II. In the end, we briefly go through physical modeling on elongation pauses and backtracking activities of the multi-subunit RNAPs. We emphasize on the fluctuation and control mechanisms of the polymerase actions, highlight the non-equilibrium nature of the operation system, and try to build some perspectives toward understanding the polymerase impacts from the single molecule level to a genome-wide scale.展开更多
We investigate the quantum dynamics of two defect centers in solids,which are coupled by vacuum-induced dipole-dipole interactions.When the interaction between defects and phonons is taken into account,the two coupled...We investigate the quantum dynamics of two defect centers in solids,which are coupled by vacuum-induced dipole-dipole interactions.When the interaction between defects and phonons is taken into account,the two coupled electron-phonon systems make up two equivalent multilevel atoms.By making Born-Markov and rotating wave approximations,we derive a master equation describing the dynamics of the coupled multilevel atoms.The results indicate the concepts of subradiant and superradiant states can be applied to these systems and the population transfer process presents different behaviors from those of the two dipolar-coupled two-level atoms due to the participation of phonons.展开更多
Exploring the quantum advantages of various non-classical quantum states in noisy environments is a central subject in quantum sensing.Here we provide a complete picture for the frequency estimation precision of three...Exploring the quantum advantages of various non-classical quantum states in noisy environments is a central subject in quantum sensing.Here we provide a complete picture for the frequency estimation precision of three important states(the Greenberger-Horne-Zeilinger(GHZ)state,the maximal spin squeezed state,and the spin coherent state)of a spin-S under both individual dephasing and collective dephasing by general Gaussian noise,ranging from the Markovian limit to the extreme non-Markovian limit.Whether or not the noise is Markovian,the spin coherent state is always worse than the classical scheme under collective dephasing although it is equivalent to the classical scheme under individual dephasing.Moreover,the maximal spin squeezed state always give the best sensing precision(and outperforms the widely studied GHZ state)in all cases.This establishes the general advantage of the spin squeezed state for noisy frequency estimation in many quantum sensing platforms.展开更多
Scientists have devoted considerable effort overs several decades to reduce automobile exhaust emissions,and one practical and important strategy is the catalytic conversion of nitric oxide(NO)[1].Previous studies hav...Scientists have devoted considerable effort overs several decades to reduce automobile exhaust emissions,and one practical and important strategy is the catalytic conversion of nitric oxide(NO)[1].Previous studies have shown that lanthanide(Ln)metals can catalytically reduce NO.Thus,the reactions of NO with Ln to form lanthanide-nitric oxide(LnNO)complexes have been designed and served as the simplest prototype molecules for studying NO chemisorption on metal surfaces[2].展开更多
Finding the optimal control is of importance to quantum metrology under a noisy environment.In this paper,we tackle the problem of finding the optimal control to enhance the performance of quantum metrology under an a...Finding the optimal control is of importance to quantum metrology under a noisy environment.In this paper,we tackle the problem of finding the optimal control to enhance the performance of quantum metrology under an arbitrary non-Markovian bosonic environment.By introducing an equivalent pseudomode model,the non-Markovian dynamic evolution is reduced to a Lindblad master equation,which helps us to calculate the gradient of quantum Fisher information and perform the gradient ascent algorithm to find the optimal control.Our approach is accurate and circumvents the need for the Born-Markovian approximation.As an example,we consider the frequency estimation of a spin with pure dephasing under two types of non-Markovian environments.By maximizing the quantum Fisher information at a fixed evolution time,we obtain the optimal multi-axis control,which results in a notable enhancement in quantum metrology.The advantage of our method lies in its applicability to the arbitrary non-Markovian bosonic environment.展开更多
Inspired by the recent discovery of breathing kagome materials Nb_(3)Cl_(8) and Nb_(3)TeCl_(7),we have explored the influence of the breathing effect on the Hubbard model of the kagome lattice.Utilizing the determinan...Inspired by the recent discovery of breathing kagome materials Nb_(3)Cl_(8) and Nb_(3)TeCl_(7),we have explored the influence of the breathing effect on the Hubbard model of the kagome lattice.Utilizing the determinant quantum Monte Carlo method,we first investigated the average sign problem in the breathing kagome lattice,which is influenced by both the breathing strength and the interaction strength.Secondly,we calculated the electronic kinetic energy,the direct current conductivity,and the electronic density of states at the Fermi level to determine the critical interaction strength for the metal-insulator transition.Our results indicate that the breathing effect,in conjunction with the interaction strength,drives the kagome system from a metal to an insulator.Finally,we evaluated the magnetic properties and constructed a phase diagram incorporating both transport and magnetic properties.The phase diagram reveals that as the interaction strength increases,the system transitions from a paramagnetic metal to a Mott insulator.Our research provides theoretical guidance for utilizing the breathing effect to control the band gaps,conductivity,and magnetic properties of kagome materials with electronic interactions.展开更多
Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are chall...Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.展开更多
This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicat...This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicated than those in the gray case.Moreover,opacity may be typically a decreasing function of the frequency variable in applications.At the same spatial location,the equations can be in the optically thick case for low frequency photons,while in the optically thin case for high frequency ones.Thus,the resulting discrete equations can significantly increase the computational cost for opacity having the multi-scale property in multiple frequency radiation.Due to the presence of the radiation-electron coupling,electronion coupling,and electron-ion diffusion terms,the model under consideration exhibits strong nonlinearity and strong coupling properties.In this paper,the multigroup method is used to discretize the frequency variable and the H_(N)^(T)method to discretize the angular variable first.Then,within the framework of a unified gas kinetic scheme(UGKS),a multigroup H_(N)^(T)-UGKS method is constructed to solve this complex model iteratively.Furthermore,it can be shown that as the Knudsen number tends to zero,with variations in the electron-ion coupling,absorption,and scattering coefficients,the multigroup H_(N)^(T)-UGKS scheme can converge to numerical schemes for the single-temperature,two-temperature,and the frequency-dependent three-temperature,two-temperature diffusion limit equations,respectively.Finally,several numerical examples are provided to validate the effectiveness and stability of the proposed scheme.展开更多
On approaching the glass transition,the structural relaxation of glass-forming liquids slows down drastically,along with a significant growth of dynamic heterogeneity.Recent studies have achieved substantial advanceme...On approaching the glass transition,the structural relaxation of glass-forming liquids slows down drastically,along with a significant growth of dynamic heterogeneity.Recent studies have achieved substantial advancements in elucidating the quantitative correlations between structural relaxation and dynamic heterogeneity.Here,we present the discovery of a novel dynamic crossover with possibly universal dynamic signatures by investigating the relationship between structural relaxation and dynamic heterogeneity.Specifically,the structural relaxation time at the dynamic crossoverτ_(c)is equal to the time scale for the maximum non-Gaussian parameter,which could serve as a quantitative characterization of dynamic heterogeneity.The degree of dynamic heterogeneity at the crossover is approximately equivalent across all investigated glass-forming liquids,leading to a scaling collapse between structural relaxation and dynamic heterogeneity.Moreover,the mean squared displacement at the structural relaxation time is nearly constant across different temperatures as long as the structural relaxation time does not exceedτ_(c).We further observe that the temperature at the dynamic crossover is lower than the onset temperature of slow dynamics.Our findings thus suggest the existence of a novel dynamic crossover with possibly universal dynamic signatures in glass-forming liquids,which merits in-depth investigations.展开更多
We have analyzed magnetic order in the one-dimensional Kondo lattice with classical localized spins.To identify relevant low-energy configurations,we combine the exact diagonalization of the electronic system with a d...We have analyzed magnetic order in the one-dimensional Kondo lattice with classical localized spins.To identify relevant low-energy configurations,we combine the exact diagonalization of the electronic system with a dissipative evolution,described by the Landau–Lifshitz-Gilbert equation.We find that spiral states always relax into a more complex form of noncollinear order,characterized by a periodic modulation of the relative angles between neighboring spins.A finite-size scaling analysis shows that the amplitude of the modulation and the gain in free energy remain finite in the thermodynamic limit.Importantly,the wavelength of the modulation is determined by the Fermi wavevector of the unperturbed spiral.This suggests that complex noncollinear order originates from an instability of the unperturbed spirals,which,in the presence of a weak pairing term,may hinder topological superconductivity.Our final phase diagram is obtained by comparing the modulated spiral states with various complex collinear configurations proposed in the literature.展开更多
Single-atom catalysts(SACs)have garnered interest in designing their ligand environments,facilitating the modification of single catalytic sites toward high activity and selectivity.Despite various synthetic approache...Single-atom catalysts(SACs)have garnered interest in designing their ligand environments,facilitating the modification of single catalytic sites toward high activity and selectivity.Despite various synthetic approaches,it remains challenging to achieve a catalytically favorable coordination structure simultaneously with the feasible formation of SACs at low temperatures.Here,a new type of coordination structure for Pt SACs is introduced to offer a highly efficient hydrogen evolution reaction(HER)catalyst,where Pt SACs are readily fabricated by atomically confining PtCl_(2)on chemically driven NO_(2)sites in two-dimensional nitrogen-doped carbon nanosheets at room temperature.The resultant Pt SACs form the NO_(2)-Pt-Cl_(2)coordination structure with an atomic dispersion,as revealed by X-ray spectroscopy and transmission electron microscopy investigations.Moreover,our first-principles density functional theory(DFT)calculations show strong interactions in the coordination by computing the binding energy and charge density difference between PtCl_(2)and NO_(2).Pt SACs,established on the NO_(2)-functionalized carbon support,demonstrate the onset potential of 25 mV,Tafel slope of 40 mV dec^(-1),and high specific activity of 1.35 A mgPt^(-1).Importantly,the Pt SACs also exhibit long-term stability up to 110 h,which is a significant advance in the field of single-atom Pt catalysts.The newly developed coordination structure of Pt SACs features a single Pt active center,providing hydrogen binding ability comparable to that of Pt(111),enhanced long-term durability due to strong metal-support interactions,and the advantage of room-temperature fabrication.展开更多
The incorporation of graphene fillers into polymer matrices has been recognized for its potential to enhance thermal conductivity,which is particularly beneficial for applications in thermal management.The uniformity ...The incorporation of graphene fillers into polymer matrices has been recognized for its potential to enhance thermal conductivity,which is particularly beneficial for applications in thermal management.The uniformity of graphene dispersion is pivotal to achieving optimal thermal conductivity,thereby directly influencing the effectiveness of thermal management,including the mitigation of local hot-spot temperatures.This research employs a quantitative approach to assess the distribution of graphene fillers within a PBX(plastic-bonded explosive)matrix,focusing specifically on the thermal management of hot spots.Through finite element method(FEM)simulations,we have explored the impact of graphene filler orientation,proximity to the central heat source,and spatial clustering on heat transfer.Our findings indicate that the strategic distribution of graphene fillers can create efficient thermal conduction channels,which significantly reduce the temperatures at local hot spots.In a model containing 0.336%graphene by volume,the central hot-spot temperature was reduced by approximately 60 K compared to a pure PBX material,under a heat flux of 600 W/m^(2).This study offers valuable insights into the optimization of the spatial arrangement of low-concentration graphene fillers,aiming to improve the thermal management capabilities of HMX-based PBX explosives.展开更多
It is well known that the A-square term must be considered in both cavity and circuit quantum electrodynamics systems,because it arises in the derivation from the minimal coupling Hamiltonian at any finite coupling st...It is well known that the A-square term must be considered in both cavity and circuit quantum electrodynamics systems,because it arises in the derivation from the minimal coupling Hamiltonian at any finite coupling strength.In this paper,we study the quantum Rabi model with A-square terms using the Bogoliubov operator approach.After a unitary transformation,the A-square terms can be eliminated,resulting in a modified quantum Rabi model with renormalized parameters.A transcendental function responsible for the exact solution is then derived.The presence of the A-square terms is found to significantly alter the energy spectrum.The dynamics are also studied using the obtained exact wave function,which is sensitive to the strength of the A-square terms at strong coupling.We believe that these results could be observed in future light–matter interaction systems in the ultra-strong and deep strong coupling regimes.展开更多
The glass-forming ability(GFA)of metallic glasses is a key scientific challenge in their development and application,with compositional dependence playing a crucial role.Experimental studies have demonstrated that the...The glass-forming ability(GFA)of metallic glasses is a key scientific challenge in their development and application,with compositional dependence playing a crucial role.Experimental studies have demonstrated that the addition of specific minor elements can greatly enhance the GFA of parent alloys,yet the underlying mechanism remains unclear.In this study,we use the ZrCuAl system as a model to explore how the addition of minor Al influences the crystallization rate by modulating the properties of the crystal-liquid interface,thereby affecting the GFA.The results reveal that the minor addition of Al significantly reduces the crystal growth rate,a phenomenon not governed by particle density fluctuations at the interface.The impact of minor element additions extends beyond a modest increase in crystal-unfavorable motifs in the bulk supercooled liquid.More importantly,it leads to a significant enrichment of these motifs at the crystal-supercooled liquid interface,forming a dense topological network of crystal-unfavorable structures that effectively prevent the growth of the crystalline interface and enhance GFA.Our results provide valuable insights for the design and development of high-performance metallic glasses.展开更多
Lattice distortion of materials has a profound impact on their electronic and magnetic properties,which can generate local magnetic states in intrinsically non-magnetic systems.Here we report on the realization of a o...Lattice distortion of materials has a profound impact on their electronic and magnetic properties,which can generate local magnetic states in intrinsically non-magnetic systems.Here we report on the realization of a one-dimensional(1D)magnetic stripe in monolayer H-NbSe_(2)sustained by strain along the terraces of the graphene/SiC substrates.The strength of this tensile strain is widely tunable by the height-to-width ratio of the terraces.Increasing the tensile strength leads to the shifts and splitting of the Nb 4d bands crossing the Fermi energy,generating spin polarization in a 1D magnetic stripe along the terrace.Simultaneously,the charge-densitywave signature of strained H-NbSe_(2)is significantly suppressed.Such a magnetic stripe can be locally quenched by an individual Se-atom defect via the defect-induced Jahn-Teller distortion and charge density redistribution.These findings provide a different route to achieving and manipulating 1D magnetism in otherwise non-magnetic systems,offering a new way for spintronic devices.展开更多
Accurate quantification of the spin–orbit torques(SOTs) is critical for the identification and applications of new spin-orbitronic effects. One of the most popular techniques to quantify the SOTs is the “switching a...Accurate quantification of the spin–orbit torques(SOTs) is critical for the identification and applications of new spin-orbitronic effects. One of the most popular techniques to quantify the SOTs is the “switching angle shift”, where the applied direct current is assumed to shift, via domain wall depinning during anti-domain expansion, the switching angle of a perpendicular magnetization in a linear proportional manner under a large rotating magnetic field. Here, we report that, for the most commonly employed perpendicular magnetization heterostructures in spintronics(e.g., those based on FeCoB, Co, and Co/Ni multilayers), the switching angle shift considerably misestimates the SOT within the domain wall depinning analysis of the slope of linear-in-current scaling and may also have a non-zero residual value at zero direct current. Our experiments and simulations unveil that the switching angle shift is most likely dominated by chiral asymmetric nucleation rather than expansion of anti-domains. The in-plane field from external magnets and current-induced SOTs lowers the perpendicular nucleation field and thus reduces the required switching angle, ultimately leading to an underestimation of SOTs by domain wall depinning analysis. These results have advanced our understanding of magnetization switching in spintronic devices.展开更多
The Josephson junction is typically tuned by a magnetic field or electrostatic gate to realize a superconducting(SC)transistor,which manipulates the supercurrent in integrated SC circuits.Here,we propose a theoretical...The Josephson junction is typically tuned by a magnetic field or electrostatic gate to realize a superconducting(SC)transistor,which manipulates the supercurrent in integrated SC circuits.Here,we propose a theoretical scheme for a light-controlled SC transistor,which is composed of two superconductor leads weakly linked by a coherent light-driven quantum dot.We discover a Josephson-like relation for the supercurrent I=I(Φ)sinΦsc,where both the supercurrent phaseΦand magnitude Iccan be completely controlled by the phase,intensity,and detuning of the driving light.Additionally,the supercurrent magnitude displays a Fano profile with the increase of the driving light intensity,which is understood by comparing the level splitting of the quantum dot under light driving with the SC gap.Moreover,when two such SC transistors form a loop,they constitute a light-controlled SC quantum interference device(SQUID).Such a light-controlled SQUID can demonstrate the Josephson diode effect,and the optimized non-reciprocal efficiency achieves up to 54%,surpassing the maximum record reported in recent literature.Thus,our scheme delivers a promising platform for performing diverse and flexible manipulations in SC circuits.展开更多
基金Supported by the Natural Science Foundation of Guangxi Province(Grant Nos.2023GXNSFAA026067,2024GXN SFAA010521)the National Natural Science Foundation of China(Nos.12361079,12201149,12261026).
文摘Convex feasibility problems are widely used in image reconstruction, sparse signal recovery, and other areas. This paper is devoted to considering a class of convex feasibility problem arising from sparse signal recovery. We first derive the projection formulas for a vector onto the feasible sets. The centralized circumcentered-reflection method is designed to solve the convex feasibility problem. Some numerical experiments demonstrate the feasibility and effectiveness of the proposed algorithm, showing superior performance compared to conventional alternating projection methods.
基金supported by the National Natural Science Foundation of China (Grant Nos.T2325004 and 52161160330)the National Natural Science Foundation of China (Grants No.12504233)+2 种基金Advanced MaterialsNational Science and Technology Major Project (Grant No.2024ZD0606900)the Talent Hub for “AI+New Materials” Basic Researchthe Key Research and Development Program of Ningbo (Grant No.2025Z088)。
文摘The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ simulations with varied protocols to evaluate the effectiveness of different descriptors in predicting mechanical properties across both low-and high-pressure regimes.Our findings demonstrate that conventional structural and configurational descriptors fail to correlate with the mechanical response following pressure release,whereas the activation energy descriptor exhibits robust linearity with shear modulus after correcting for pressure effects.Notably,the soft mode parameter emerges as an ideal and computationally efficient alternative for capturing this mechanical behavior.These findings provide critical insights into the influence of pressure on glassy properties,integrating the distinct features of compressed glasses into a unified theoretical framework.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11575021,U1530401,and U1430237)the National Research Foundation of Korea(Grant Nos.NRF-2017R1A2B2008483 and NRF-2016R1A6A3A04010213)
文摘CXCR1 is a G-protein coupled receptor, transducing signals from chemokines, in particular the interleukin-8 （1L8） molecules. This study combines homology modeling and molecular dynamics simulation methods to study the structure of CXCRI-IL8 complex. By using CXCR4-vMIP-II crystallography structure as the homologous template, CXCRI-IL8 complex structure was constructed, and then refined using all-atom molecular dynamics simulations. Through extensive simulations, CXCRI-IL8 binding poses were investigated in detail. Furthermore, the role of the N-terminal of CXCR1 receptor was studied by comparing four complex models differing in the N-terminal sequences. The results indicate that the receptor N-terminal affects the binding of IL8 significantly. With a shorter N-terminal domain, the binding of IL8 to CXCR1 becomes unstable. The homology modeling and simulations also reveal the key receptor-ligand residues involved in the electrostatic interactions known to be vital for complex formation.
基金supported by the National Natural Science Foundation(Grant No.11275022)
文摘Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replica- tion fidelity through the non-equilibrium enzymatic cycles. We briefly review computational efforts that have been made toward understanding mechano--chemical coupling and fidelity control mechanisms of the polymerase elongation. The polymerases are regarded as molecular information motors during the elongation process. It requires a full spectrum of computational approaches from multiple time and length scales to understand the full polymerase functional cycle. We stay away from quantum mechanics based approaches to the polymerase catalysis due to abundant former surveys, while ad- dressing statistical physics modeling approaches along with all-atom molecular dynamics simulation studies. We organize this review around our own modeling and simulation practices on a single subunit T7 RNA polymerase, and summarize commensurate studies on structurally similar DNA polymerases as well. For multi-subunit RNA polymerases that have been actively studied in recent years, we leave systematical reviews of the simulation achievements to latest computational chemistry surveys, while covering only representative studies published very recently, including our own work modeling structure-based elongation kinetic of yeast RNA polymerase II. In the end, we briefly go through physical modeling on elongation pauses and backtracking activities of the multi-subunit RNAPs. We emphasize on the fluctuation and control mechanisms of the polymerase actions, highlight the non-equilibrium nature of the operation system, and try to build some perspectives toward understanding the polymerase impacts from the single molecule level to a genome-wide scale.
基金This work has been supported by the NSFC(Grant No.11534002)the NSAF(Grant No.U1930402 and Grant No.U1730449).
文摘We investigate the quantum dynamics of two defect centers in solids,which are coupled by vacuum-induced dipole-dipole interactions.When the interaction between defects and phonons is taken into account,the two coupled electron-phonon systems make up two equivalent multilevel atoms.By making Born-Markov and rotating wave approximations,we derive a master equation describing the dynamics of the coupled multilevel atoms.The results indicate the concepts of subradiant and superradiant states can be applied to these systems and the population transfer process presents different behaviors from those of the two dipolar-coupled two-level atoms due to the participation of phonons.
基金supported by the National Natural Science Foundation of China(NSFC)Grant No.12274019the NSAF grant in NSFC with Grant No.U2230402。
文摘Exploring the quantum advantages of various non-classical quantum states in noisy environments is a central subject in quantum sensing.Here we provide a complete picture for the frequency estimation precision of three important states(the Greenberger-Horne-Zeilinger(GHZ)state,the maximal spin squeezed state,and the spin coherent state)of a spin-S under both individual dephasing and collective dephasing by general Gaussian noise,ranging from the Markovian limit to the extreme non-Markovian limit.Whether or not the noise is Markovian,the spin coherent state is always worse than the classical scheme under collective dephasing although it is equivalent to the classical scheme under individual dephasing.Moreover,the maximal spin squeezed state always give the best sensing precision(and outperforms the widely studied GHZ state)in all cases.This establishes the general advantage of the spin squeezed state for noisy frequency estimation in many quantum sensing platforms.
基金the National Key Research and Development Program of China(No.2021YFB3501501)the National Natural Science Foundation of China(No.22276013)the Beijing Natural Science Foundation(No.2242009)for financial support,and thank Tianhe2-JK HPC for generous computer time.
文摘Scientists have devoted considerable effort overs several decades to reduce automobile exhaust emissions,and one practical and important strategy is the catalytic conversion of nitric oxide(NO)[1].Previous studies have shown that lanthanide(Ln)metals can catalytically reduce NO.Thus,the reactions of NO with Ln to form lanthanide-nitric oxide(LnNO)complexes have been designed and served as the simplest prototype molecules for studying NO chemisorption on metal surfaces[2].
基金supported by the National Natural Science Foundation of China(Grant No.12274019)the NSAF Joint Fund(Grant No.U2230402)。
文摘Finding the optimal control is of importance to quantum metrology under a noisy environment.In this paper,we tackle the problem of finding the optimal control to enhance the performance of quantum metrology under an arbitrary non-Markovian bosonic environment.By introducing an equivalent pseudomode model,the non-Markovian dynamic evolution is reduced to a Lindblad master equation,which helps us to calculate the gradient of quantum Fisher information and perform the gradient ascent algorithm to find the optimal control.Our approach is accurate and circumvents the need for the Born-Markovian approximation.As an example,we consider the frequency estimation of a spin with pure dephasing under two types of non-Markovian environments.By maximizing the quantum Fisher information at a fixed evolution time,we obtain the optimal multi-axis control,which results in a notable enhancement in quantum metrology.The advantage of our method lies in its applicability to the arbitrary non-Markovian bosonic environment.
基金supported by the National Science Foundation of China(Grant No.12474218)Beijing Natural Science Foundation(Grant Nos.1242022 and 1252022).
文摘Inspired by the recent discovery of breathing kagome materials Nb_(3)Cl_(8) and Nb_(3)TeCl_(7),we have explored the influence of the breathing effect on the Hubbard model of the kagome lattice.Utilizing the determinant quantum Monte Carlo method,we first investigated the average sign problem in the breathing kagome lattice,which is influenced by both the breathing strength and the interaction strength.Secondly,we calculated the electronic kinetic energy,the direct current conductivity,and the electronic density of states at the Fermi level to determine the critical interaction strength for the metal-insulator transition.Our results indicate that the breathing effect,in conjunction with the interaction strength,drives the kagome system from a metal to an insulator.Finally,we evaluated the magnetic properties and constructed a phase diagram incorporating both transport and magnetic properties.The phase diagram reveals that as the interaction strength increases,the system transitions from a paramagnetic metal to a Mott insulator.Our research provides theoretical guidance for utilizing the breathing effect to control the band gaps,conductivity,and magnetic properties of kagome materials with electronic interactions.
基金supported by the National Natural Science Foun-dation of China(Grant Nos.12393831 and 12088101).
文摘Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.
基金supported by the Beijing Natural Science Foundation(Z230003)for Sunby the National Key R&D Program(2020YFA0712200)+1 种基金the National Key Project(GJXM92579)the Sino-German Science Center(GZ 1465)for Jiang。
文摘This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicated than those in the gray case.Moreover,opacity may be typically a decreasing function of the frequency variable in applications.At the same spatial location,the equations can be in the optically thick case for low frequency photons,while in the optically thin case for high frequency ones.Thus,the resulting discrete equations can significantly increase the computational cost for opacity having the multi-scale property in multiple frequency radiation.Due to the presence of the radiation-electron coupling,electronion coupling,and electron-ion diffusion terms,the model under consideration exhibits strong nonlinearity and strong coupling properties.In this paper,the multigroup method is used to discretize the frequency variable and the H_(N)^(T)method to discretize the angular variable first.Then,within the framework of a unified gas kinetic scheme(UGKS),a multigroup H_(N)^(T)-UGKS method is constructed to solve this complex model iteratively.Furthermore,it can be shown that as the Knudsen number tends to zero,with variations in the electron-ion coupling,absorption,and scattering coefficients,the multigroup H_(N)^(T)-UGKS scheme can converge to numerical schemes for the single-temperature,two-temperature,and the frequency-dependent three-temperature,two-temperature diffusion limit equations,respectively.Finally,several numerical examples are provided to validate the effectiveness and stability of the proposed scheme.
基金support from the National Natural Science Foundation of China(Grant Nos.12374202 and 12004001)Anhui Projects(Grant Nos.2022AH020009,S020218016,and Z010118169),and Hefei City(Grant No.Z020132009)+3 种基金support from the National Natural Science Foundation of China(Grant Nos.T2325004 and 52161160330)Advanced Materials-National Science and Technology Major Project(Grant No.2024ZD0606900)the Talent Hub for“AI+New Materials”Basic ResearchHefei Advanced Computing Center,Beijing Super Cloud Computing Center,and the High-Performance Computing Platform of Anhui University for providing computing resources.
文摘On approaching the glass transition,the structural relaxation of glass-forming liquids slows down drastically,along with a significant growth of dynamic heterogeneity.Recent studies have achieved substantial advancements in elucidating the quantitative correlations between structural relaxation and dynamic heterogeneity.Here,we present the discovery of a novel dynamic crossover with possibly universal dynamic signatures by investigating the relationship between structural relaxation and dynamic heterogeneity.Specifically,the structural relaxation time at the dynamic crossoverτ_(c)is equal to the time scale for the maximum non-Gaussian parameter,which could serve as a quantitative characterization of dynamic heterogeneity.The degree of dynamic heterogeneity at the crossover is approximately equivalent across all investigated glass-forming liquids,leading to a scaling collapse between structural relaxation and dynamic heterogeneity.Moreover,the mean squared displacement at the structural relaxation time is nearly constant across different temperatures as long as the structural relaxation time does not exceedτ_(c).We further observe that the temperature at the dynamic crossover is lower than the onset temperature of slow dynamics.Our findings thus suggest the existence of a novel dynamic crossover with possibly universal dynamic signatures in glass-forming liquids,which merits in-depth investigations.
基金support from the Innovation Program for Quantum Science and Technology under Grant No.2021ZD0301602the National Science Association Funds under Grant No.U2230402+2 种基金supported by FCT-Portugal(PR)the Quant ERA II project‘DQUANT:A Dissipative Quantum Chaos perspective on Near-Term Quantum Computing’via Grant Agreement No.101017733support from FCTPortugal through Grant No.UID/CTM/04540/2020。
文摘We have analyzed magnetic order in the one-dimensional Kondo lattice with classical localized spins.To identify relevant low-energy configurations,we combine the exact diagonalization of the electronic system with a dissipative evolution,described by the Landau–Lifshitz-Gilbert equation.We find that spiral states always relax into a more complex form of noncollinear order,characterized by a periodic modulation of the relative angles between neighboring spins.A finite-size scaling analysis shows that the amplitude of the modulation and the gain in free energy remain finite in the thermodynamic limit.Importantly,the wavelength of the modulation is determined by the Fermi wavevector of the unperturbed spiral.This suggests that complex noncollinear order originates from an instability of the unperturbed spirals,which,in the presence of a weak pairing term,may hinder topological superconductivity.Our final phase diagram is obtained by comparing the modulated spiral states with various complex collinear configurations proposed in the literature.
基金supported by the National Research Foundation of Korea(NRF)(NRF-2020M3H4A3106354,NRF-2021M3I3A1083946,and NRF-2021R1A6A3A01087461)the Korea Institute of Science and Technology,and the KISTI Supercomputing Center(KSC-2023-CRE-0492).
文摘Single-atom catalysts(SACs)have garnered interest in designing their ligand environments,facilitating the modification of single catalytic sites toward high activity and selectivity.Despite various synthetic approaches,it remains challenging to achieve a catalytically favorable coordination structure simultaneously with the feasible formation of SACs at low temperatures.Here,a new type of coordination structure for Pt SACs is introduced to offer a highly efficient hydrogen evolution reaction(HER)catalyst,where Pt SACs are readily fabricated by atomically confining PtCl_(2)on chemically driven NO_(2)sites in two-dimensional nitrogen-doped carbon nanosheets at room temperature.The resultant Pt SACs form the NO_(2)-Pt-Cl_(2)coordination structure with an atomic dispersion,as revealed by X-ray spectroscopy and transmission electron microscopy investigations.Moreover,our first-principles density functional theory(DFT)calculations show strong interactions in the coordination by computing the binding energy and charge density difference between PtCl_(2)and NO_(2).Pt SACs,established on the NO_(2)-functionalized carbon support,demonstrate the onset potential of 25 mV,Tafel slope of 40 mV dec^(-1),and high specific activity of 1.35 A mgPt^(-1).Importantly,the Pt SACs also exhibit long-term stability up to 110 h,which is a significant advance in the field of single-atom Pt catalysts.The newly developed coordination structure of Pt SACs features a single Pt active center,providing hydrogen binding ability comparable to that of Pt(111),enhanced long-term durability due to strong metal-support interactions,and the advantage of room-temperature fabrication.
基金supported by the National Natural Science Foundation of China(Grant No.U2330208).
文摘The incorporation of graphene fillers into polymer matrices has been recognized for its potential to enhance thermal conductivity,which is particularly beneficial for applications in thermal management.The uniformity of graphene dispersion is pivotal to achieving optimal thermal conductivity,thereby directly influencing the effectiveness of thermal management,including the mitigation of local hot-spot temperatures.This research employs a quantitative approach to assess the distribution of graphene fillers within a PBX(plastic-bonded explosive)matrix,focusing specifically on the thermal management of hot spots.Through finite element method(FEM)simulations,we have explored the impact of graphene filler orientation,proximity to the central heat source,and spatial clustering on heat transfer.Our findings indicate that the strategic distribution of graphene fillers can create efficient thermal conduction channels,which significantly reduce the temperatures at local hot spots.In a model containing 0.336%graphene by volume,the central hot-spot temperature was reduced by approximately 60 K compared to a pure PBX material,under a heat flux of 600 W/m^(2).This study offers valuable insights into the optimization of the spatial arrangement of low-concentration graphene fillers,aiming to improve the thermal management capabilities of HMX-based PBX explosives.
基金supported by the National Science Foundation of China under Grant Nos.12305009(XYC)and 11834005(QHC)the China Postdoctoral Science Foundation under Grant No.2022M720387(XYC).
文摘It is well known that the A-square term must be considered in both cavity and circuit quantum electrodynamics systems,because it arises in the derivation from the minimal coupling Hamiltonian at any finite coupling strength.In this paper,we study the quantum Rabi model with A-square terms using the Bogoliubov operator approach.After a unitary transformation,the A-square terms can be eliminated,resulting in a modified quantum Rabi model with renormalized parameters.A transcendental function responsible for the exact solution is then derived.The presence of the A-square terms is found to significantly alter the energy spectrum.The dynamics are also studied using the obtained exact wave function,which is sensitive to the strength of the A-square terms at strong coupling.We believe that these results could be observed in future light–matter interaction systems in the ultra-strong and deep strong coupling regimes.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.T2325004 and 52161160330)the support from the Hong Kong Institute of Advanced Studies through the materials cluster project。
文摘The glass-forming ability(GFA)of metallic glasses is a key scientific challenge in their development and application,with compositional dependence playing a crucial role.Experimental studies have demonstrated that the addition of specific minor elements can greatly enhance the GFA of parent alloys,yet the underlying mechanism remains unclear.In this study,we use the ZrCuAl system as a model to explore how the addition of minor Al influences the crystallization rate by modulating the properties of the crystal-liquid interface,thereby affecting the GFA.The results reveal that the minor addition of Al significantly reduces the crystal growth rate,a phenomenon not governed by particle density fluctuations at the interface.The impact of minor element additions extends beyond a modest increase in crystal-unfavorable motifs in the bulk supercooled liquid.More importantly,it leads to a significant enrichment of these motifs at the crystal-supercooled liquid interface,forming a dense topological network of crystal-unfavorable structures that effectively prevent the growth of the crystalline interface and enhance GFA.Our results provide valuable insights for the design and development of high-performance metallic glasses.
基金supported by the National Key R&D Program of China(Grant Nos.2022YFA1402602,2022YFA1402502,2021YFA1400103,2020YFA0308802,and 2024YFA1611300)the National Natural Science Foundation of China(Grant Nos.92163206,12274026,12321004,12304205,11934003,12393831,and U2230402)+1 种基金Beijing Association for Science and Technology Youth Talent Lift Program,MCIN/AEI/10.13039/501100011033(Grant No.PID2022-140845OB-C66)FEDER Una manera de hacer Europa。
文摘Lattice distortion of materials has a profound impact on their electronic and magnetic properties,which can generate local magnetic states in intrinsically non-magnetic systems.Here we report on the realization of a one-dimensional(1D)magnetic stripe in monolayer H-NbSe_(2)sustained by strain along the terraces of the graphene/SiC substrates.The strength of this tensile strain is widely tunable by the height-to-width ratio of the terraces.Increasing the tensile strength leads to the shifts and splitting of the Nb 4d bands crossing the Fermi energy,generating spin polarization in a 1D magnetic stripe along the terrace.Simultaneously,the charge-densitywave signature of strained H-NbSe_(2)is significantly suppressed.Such a magnetic stripe can be locally quenched by an individual Se-atom defect via the defect-induced Jahn-Teller distortion and charge density redistribution.These findings provide a different route to achieving and manipulating 1D magnetism in otherwise non-magnetic systems,offering a new way for spintronic devices.
基金supported by the National Key Research and Development Program of China (Grant No.2022YFA1204000)partly by the National Natural Science Foundation of China (Grant Nos.12274405,12304155,and 12393831)the Beijing Natural Science Foundation (Grant No.Z230006)。
文摘Accurate quantification of the spin–orbit torques(SOTs) is critical for the identification and applications of new spin-orbitronic effects. One of the most popular techniques to quantify the SOTs is the “switching angle shift”, where the applied direct current is assumed to shift, via domain wall depinning during anti-domain expansion, the switching angle of a perpendicular magnetization in a linear proportional manner under a large rotating magnetic field. Here, we report that, for the most commonly employed perpendicular magnetization heterostructures in spintronics(e.g., those based on FeCoB, Co, and Co/Ni multilayers), the switching angle shift considerably misestimates the SOT within the domain wall depinning analysis of the slope of linear-in-current scaling and may also have a non-zero residual value at zero direct current. Our experiments and simulations unveil that the switching angle shift is most likely dominated by chiral asymmetric nucleation rather than expansion of anti-domains. The in-plane field from external magnets and current-induced SOTs lowers the perpendicular nucleation field and thus reduces the required switching angle, ultimately leading to an underestimation of SOTs by domain wall depinning analysis. These results have advanced our understanding of magnetization switching in spintronic devices.
基金supported by NSF of China(Grant Nos.12088101 and 11905007)NSAF(Grants Nos.U1930403 and U1930402)。
文摘The Josephson junction is typically tuned by a magnetic field or electrostatic gate to realize a superconducting(SC)transistor,which manipulates the supercurrent in integrated SC circuits.Here,we propose a theoretical scheme for a light-controlled SC transistor,which is composed of two superconductor leads weakly linked by a coherent light-driven quantum dot.We discover a Josephson-like relation for the supercurrent I=I(Φ)sinΦsc,where both the supercurrent phaseΦand magnitude Iccan be completely controlled by the phase,intensity,and detuning of the driving light.Additionally,the supercurrent magnitude displays a Fano profile with the increase of the driving light intensity,which is understood by comparing the level splitting of the quantum dot under light driving with the SC gap.Moreover,when two such SC transistors form a loop,they constitute a light-controlled SC quantum interference device(SQUID).Such a light-controlled SQUID can demonstrate the Josephson diode effect,and the optimized non-reciprocal efficiency achieves up to 54%,surpassing the maximum record reported in recent literature.Thus,our scheme delivers a promising platform for performing diverse and flexible manipulations in SC circuits.
