The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hoppin...In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals which are the physical origin of cohesion of atoms. For thesimple case of s-valent system, the inversion of the many-body potentials are discussed in detail by using the lattice inversion method.展开更多
An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersio...An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersion quite accurately reproduces the first-principle calculation result over the entire Brillouin zone. The maximal deviation of the fifth-nearest tight-binding result from the first-principle result is only 6 meV for π band, and 25 meV for π＊ band. This 25 meV deviation is only one-tenth of the maximal deviation of the third-nearest tight-binding result. It is more important that the fitted parameters exponentially approach to zero as the distance between interacting atoms increases.展开更多
We study the effect of two non-interacting impurity atoms near by a one-dimensional nanowire, which is modeled as a tight-binding hopping model. The virtual single-electron hopping between two impurities will induce a...We study the effect of two non-interacting impurity atoms near by a one-dimensional nanowire, which is modeled as a tight-binding hopping model. The virtual single-electron hopping between two impurities will induce an additional energy depending on the distance of two impurities, which gives a electronic Casimir–Polder effect. We find that the Casimir–Polder force between the two impurities decreases with the impurity-impurity distance exponentially.And the effects of nanowire and finite temperature on the Casimir–Polder force are also discussed in detail, respectively.展开更多
Dirac states composed of Px,y orbitals have been reported in many two-dimensional （2D） systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understandin...Dirac states composed of Px,y orbitals have been reported in many two-dimensional （2D） systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understanding of such states. Here, we construct a four-band tight-binding model for the Px,y-orbital Dirac states considering both the nearest neighbor hopping interactions and the lattice-buckling effect. We find that Px,y-orbital Dirac states are accompanied with two addi- tional narrow bands that are flat in the limit of vanishing n bonding, which is in agreement with previous studies. Most importantly, we analytically obtain the linear dispersion relationship between energy and momentum vector near the Dirac cone. We find that the Fermi velocity is determined not only by the hopping through n bonding but also by the hopping through ~ bonding of Px,y orbitals, which is in contrast to the case of pz-orbital Dirac states. Consequently, Px,y-orbital Dirac states offer more flexible engineering, with the Fermi velocity being more sensitive to the changes of lattice constants and buckling angles, if strain is exerted. We further validate our tight-binding scheme by direct first-principles calcula- tions of model-materials including hydrogenated monolayer Bi and Sb honeycomb lattices. Our work provides a more in-depth understanding of Px,y-orbital Dirac states in honeycomb lattices, which is useful for the applications of this family of materials in nanoelectronics.展开更多
In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the ...In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion.展开更多
The time-dependent density functional-based tight-bind （TD-DFTB） method is implemented on the multi-core and the graphical processing unit （GPU） system for excited state calcu-lations of large system with hundreds...The time-dependent density functional-based tight-bind （TD-DFTB） method is implemented on the multi-core and the graphical processing unit （GPU） system for excited state calcu-lations of large system with hundreds or thousands of atoms. Sparse matrix and OpenMP multithreaded are used for building the Hamiltonian matrix. The diagonal of the eigenvalue problem in the ground state is implemented on the GPUs with double precision. The GPU- based acceleration fully preserves all the properties, and a considerable total speedup of 8.73 can be achieved. A Krylov-space-based algorithm with the OpenMP parallel and CPU acceleration is used for finding the lowest eigenvalue and eigenvector of the large TDDFT matrix, which greatly reduces the iterations taken and the time spent on the excited states eigenvalue problem. The Krylov solver with the GPU acceleration of matrix-vector product can converge quickly to obtain the final result and a notable speed-up of 206 times can be observed for system size of 812 atoms. The calculations on serials of small and large systems show that the fast TD-DFTB code can obtain reasonable result with a much cheaper computational requirement compared with the first-principle results of CIS and full TDDFT calculation.展开更多
The thermal conductivity of plasma-facing materials(PFM)exposed to intense radiation is a critical concern for the reliable usage of materials in fusion reactors.However,limited research has been performed regarding t...The thermal conductivity of plasma-facing materials(PFM)exposed to intense radiation is a critical concern for the reliable usage of materials in fusion reactors.However,limited research has been performed regarding the thermal conductivity of structures that rapidly change in a short time during collision cascade processes under irradiation.In this study,we employed the tight-binding(TB)method to investigate the electronic thermal conductivity(κ_(e))of tungsten-based systems during various cascading processes.We found thatκ_(e) values sharply decrease within the initial 0.3 picoseconds and then partially recover at a slow pace;this is closely linked to the evolution of defects and microstructural distortions.The increase in the initial kinetic energy of the primary knock-on atom and the presence of a high concentration of hydrogen atoms further decrease theκ_(e) values.Conversely,higher temperatures have a significant positive effect onκ_(e).Furthermore,the presence of a grain boundary∑5[001](130)substantially reducesκ_(e),whereas the absorption effect of point defects by the grain boundary has little influence onκ_(e) during cascades.Our findings provide a theoretical basis for evaluating changes in the thermal conductivity performance of PFMs during their usage in nuclear fusion reactors.展开更多
The classical-quantum analogue offers a new platform for exploring extreme dynamic control of mechanical systems.In this work,the concept of the stimulated adiabatic passage of quantum states is extended to mechanical...The classical-quantum analogue offers a new platform for exploring extreme dynamic control of mechanical systems.In this work,the concept of the stimulated adiabatic passage of quantum states is extended to mechanical systems for achieving unidirectional energy transportation.The mechanical analog of stimulated adiabatic passage is realized in three mechanical resonators coupled with the time-varying stiffness,which are delicately modulated to mimic the selective population of quantum states.Based on the tight-binding approximation,an analytical model for the classical-quantum analogue of the adiabatic passage effect is established to realize the one-way energy transfer control.Numerical results demonstrate that the vibration energy acquired from an initially excited resonator can be transferred to the target one via an intermediate resonator,while flow in the reverse direction is prohibited due to energy localization in the intermediate resonator.The model holds application potentials in energy suppression and harvesting,and offers promising prospects for unidirectional wave and vibration control.展开更多
针对轮廓复杂多变、细节信息丰富等多因素,导致变电建筑重建效果不佳的问题,提出基于轮廓拼接的变电建筑数字三维重建算法。基于改进Snake模型提取变电建筑目标轮廓,为后续的三维重建提供关键轮廓信息;基于获取的二维轮廓信息,利用运动...针对轮廓复杂多变、细节信息丰富等多因素,导致变电建筑重建效果不佳的问题,提出基于轮廓拼接的变电建筑数字三维重建算法。基于改进Snake模型提取变电建筑目标轮廓,为后续的三维重建提供关键轮廓信息;基于获取的二维轮廓信息,利用运动恢复结构(Structure from Motion,SfM)完成变电建筑的三维轮廓重建;通过Jaccard距离和最近点迭代(ICP)算法将多个轮廓碎片精确拼接为完整的变电建筑三维轮廓,并使用附加三维线约束的网格优化算法对所构建三维轮廓实行优化,完成最终的变电建筑数字三维重建。实验结果表明:所提方法在变电建筑轮廓及三维重建中展现出高精度、细节保留良好且整体连贯性佳的优势。展开更多
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
文摘In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals which are the physical origin of cohesion of atoms. For thesimple case of s-valent system, the inversion of the many-body potentials are discussed in detail by using the lattice inversion method.
基金Supported from the Scientific Research Foundation of Henan University of Science and Technology under Grant Nos.2008ZY036Student Research Training Program 2009178, and 2009183
文摘An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersion quite accurately reproduces the first-principle calculation result over the entire Brillouin zone. The maximal deviation of the fifth-nearest tight-binding result from the first-principle result is only 6 meV for π band, and 25 meV for π＊ band. This 25 meV deviation is only one-tenth of the maximal deviation of the third-nearest tight-binding result. It is more important that the fitted parameters exponentially approach to zero as the distance between interacting atoms increases.
基金Supported by National Natural Science Foundation of China under Grants Nos.11175044,11105021,11204028,and 11547242the Natural Science Foundation of Jilin Province under Grant No.201115007+1 种基金the Foundation of Changchun University of Science and Technology under Grant No.XQNJJ-2015-04supported by China Postdoctoral Science Foundation under Grant No.2015M580966
文摘We study the effect of two non-interacting impurity atoms near by a one-dimensional nanowire, which is modeled as a tight-binding hopping model. The virtual single-electron hopping between two impurities will induce an additional energy depending on the distance of two impurities, which gives a electronic Casimir–Polder effect. We find that the Casimir–Polder force between the two impurities decreases with the impurity-impurity distance exponentially.And the effects of nanowire and finite temperature on the Casimir–Polder force are also discussed in detail, respectively.
基金Project supported by the National Key Research and Development Projects of China(Grant No.2016YFA0202300)the National Natural Science Foundation of China(Grant No.61390501)+1 种基金the Science Fund from the Chinese Academy of Sciences(Grant No.XDPB0601)the US Army Research Office
文摘Dirac states composed of Px,y orbitals have been reported in many two-dimensional （2D） systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understanding of such states. Here, we construct a four-band tight-binding model for the Px,y-orbital Dirac states considering both the nearest neighbor hopping interactions and the lattice-buckling effect. We find that Px,y-orbital Dirac states are accompanied with two addi- tional narrow bands that are flat in the limit of vanishing n bonding, which is in agreement with previous studies. Most importantly, we analytically obtain the linear dispersion relationship between energy and momentum vector near the Dirac cone. We find that the Fermi velocity is determined not only by the hopping through n bonding but also by the hopping through ~ bonding of Px,y orbitals, which is in contrast to the case of pz-orbital Dirac states. Consequently, Px,y-orbital Dirac states offer more flexible engineering, with the Fermi velocity being more sensitive to the changes of lattice constants and buckling angles, if strain is exerted. We further validate our tight-binding scheme by direct first-principles calcula- tions of model-materials including hydrogenated monolayer Bi and Sb honeycomb lattices. Our work provides a more in-depth understanding of Px,y-orbital Dirac states in honeycomb lattices, which is useful for the applications of this family of materials in nanoelectronics.
文摘In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion.
文摘The time-dependent density functional-based tight-bind （TD-DFTB） method is implemented on the multi-core and the graphical processing unit （GPU） system for excited state calcu-lations of large system with hundreds or thousands of atoms. Sparse matrix and OpenMP multithreaded are used for building the Hamiltonian matrix. The diagonal of the eigenvalue problem in the ground state is implemented on the GPUs with double precision. The GPU- based acceleration fully preserves all the properties, and a considerable total speedup of 8.73 can be achieved. A Krylov-space-based algorithm with the OpenMP parallel and CPU acceleration is used for finding the lowest eigenvalue and eigenvector of the large TDDFT matrix, which greatly reduces the iterations taken and the time spent on the excited states eigenvalue problem. The Krylov solver with the GPU acceleration of matrix-vector product can converge quickly to obtain the final result and a notable speed-up of 206 times can be observed for system size of 812 atoms. The calculations on serials of small and large systems show that the fast TD-DFTB code can obtain reasonable result with a much cheaper computational requirement compared with the first-principle results of CIS and full TDDFT calculation.
基金supported by the Collaborative Innovation Program of Hefei Science Center of CAS(No.2022HSC-CIP007)。
文摘The thermal conductivity of plasma-facing materials(PFM)exposed to intense radiation is a critical concern for the reliable usage of materials in fusion reactors.However,limited research has been performed regarding the thermal conductivity of structures that rapidly change in a short time during collision cascade processes under irradiation.In this study,we employed the tight-binding(TB)method to investigate the electronic thermal conductivity(κ_(e))of tungsten-based systems during various cascading processes.We found thatκ_(e) values sharply decrease within the initial 0.3 picoseconds and then partially recover at a slow pace;this is closely linked to the evolution of defects and microstructural distortions.The increase in the initial kinetic energy of the primary knock-on atom and the presence of a high concentration of hydrogen atoms further decrease theκ_(e) values.Conversely,higher temperatures have a significant positive effect onκ_(e).Furthermore,the presence of a grain boundary∑5[001](130)substantially reducesκ_(e),whereas the absorption effect of point defects by the grain boundary has little influence onκ_(e) during cascades.Our findings provide a theoretical basis for evaluating changes in the thermal conductivity performance of PFMs during their usage in nuclear fusion reactors.
基金supported by the National Key R&D Program of China(2024YFB3408700 and 2024YFB3408702)the National Natural Science Foundation of China(Grant Numbers 12225203,12402100,11991030,11991033,11622215,and 11872111)the 111 project(Grant Number B16003).
文摘The classical-quantum analogue offers a new platform for exploring extreme dynamic control of mechanical systems.In this work,the concept of the stimulated adiabatic passage of quantum states is extended to mechanical systems for achieving unidirectional energy transportation.The mechanical analog of stimulated adiabatic passage is realized in three mechanical resonators coupled with the time-varying stiffness,which are delicately modulated to mimic the selective population of quantum states.Based on the tight-binding approximation,an analytical model for the classical-quantum analogue of the adiabatic passage effect is established to realize the one-way energy transfer control.Numerical results demonstrate that the vibration energy acquired from an initially excited resonator can be transferred to the target one via an intermediate resonator,while flow in the reverse direction is prohibited due to energy localization in the intermediate resonator.The model holds application potentials in energy suppression and harvesting,and offers promising prospects for unidirectional wave and vibration control.
文摘针对轮廓复杂多变、细节信息丰富等多因素,导致变电建筑重建效果不佳的问题,提出基于轮廓拼接的变电建筑数字三维重建算法。基于改进Snake模型提取变电建筑目标轮廓,为后续的三维重建提供关键轮廓信息;基于获取的二维轮廓信息,利用运动恢复结构(Structure from Motion,SfM)完成变电建筑的三维轮廓重建;通过Jaccard距离和最近点迭代(ICP)算法将多个轮廓碎片精确拼接为完整的变电建筑三维轮廓,并使用附加三维线约束的网格优化算法对所构建三维轮廓实行优化,完成最终的变电建筑数字三维重建。实验结果表明:所提方法在变电建筑轮廓及三维重建中展现出高精度、细节保留良好且整体连贯性佳的优势。
