Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr...Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.展开更多
We present an improvement of the finite temperature Lanczos method in order to apply this method to systems at very low temperature. One proposal is to introduce two steps in this method. In the first step, we use the...We present an improvement of the finite temperature Lanczos method in order to apply this method to systems at very low temperature. One proposal is to introduce two steps in this method. In the first step, we use the Chebyshev polynomial expansion to calculate exp(-H/T1) random vector>?at moderate temperature T1. In the second step, we apply the ordinary finite temperature Lanczos method using the calculated state as the initial state of the Lanczos method. Another proposal is to employ a sampling method for selecting a random vector. By this sampling, we can improve an efficiency of calculations. Using the improved finite temperature Lanczos method, we calculate the specific heat of the spin-1/2 Heisenberg model on the kagome lattices of 27 and 30 sites.展开更多
In this paper, we propose to replace the Chebyshev series used in pseudospectral methods with the equivalent Chebyshev economized power series that can be evaluated more rapidly. We keep the rest of the implementation...In this paper, we propose to replace the Chebyshev series used in pseudospectral methods with the equivalent Chebyshev economized power series that can be evaluated more rapidly. We keep the rest of the implementation the same as the spectral method so that there is no new mathematical principle involved. We show by numerical examples that the new approach works well and there is indeed no significant loss of solution accuracy. The advantages of using power series also include simplicity in its formulation and implementation such that it could be used for complex systems. We investigate the important issue of collocation point selection. Our numerical results indicate that there is a clear accuracy advantage of using collocation points corresponding to roots of the Chebyshev polynomial.展开更多
We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states （TNS）. The ground-state wave function is represented as a linear superposition com...We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states （TNS）. The ground-state wave function is represented as a linear superposition composed from a set of TNS generated by Lanczos iteration. This method improves significantly the accuracy of the tensor-network algorithm and provides an effective way to enlarge the maximal bond dimension of TNS. The ground state such obtained contains significantly more entanglement than each individual TNS, reproducing correctly the logarithmic size dependence of the entanglement entropy in a critical system. The method can be generalized to non-Hamiltonian systems and to the calculation of low-lying excited states, dynamical correlation functions, and other physical properties of strongly correlated systems.展开更多
This paper proposes an inexact Newton method via the Lanczos decomposed technique for solving the box-constrained nonlinear systems. An iterative direction is obtained by solving an affine scaling quadratic model with...This paper proposes an inexact Newton method via the Lanczos decomposed technique for solving the box-constrained nonlinear systems. An iterative direction is obtained by solving an affine scaling quadratic model with the Lanczos decomposed technique. By using the interior backtracking line search technique, an acceptable trial step length is found along this direction. The global convergence and the fast local convergence rate of the proposed algorithm are established under some reasonable conditions. Furthermore, the results of the numerical experiments show the effectiveness of the pro- posed algorithm.展开更多
We propose an improved finite temperature Lanczos method using the stochastic state selection method. In the finite temperature Lanczos method, we generate Lanczos states and calculate the eigenvalues. In addition we ...We propose an improved finite temperature Lanczos method using the stochastic state selection method. In the finite temperature Lanczos method, we generate Lanczos states and calculate the eigenvalues. In addition we have to calculate matrix elements that are the values of an operator between two Lanczos states. In the calculations of the matrix elements we have to keep the set of Lanczos states on the computer memory. Therefore the memory limits the system size in the calculations. Here we propose an application of the stochastic state selection method in order to weaken this limitation. This method is to select some parts of basis states stochastically and to abandon other basis state. Only by the selected basis states we calculate the inner product. After making the statistical average, we can obtain the correct value of the inner product. By the stochastic state selection method we can reduce the number of the basis states for calculations. As a result we can relax the limitation on the computer memory. In order to study the Higgs mode at finite temperature, we calculate the dynamical correlations of the two spin operators in the spin-1/2 Heisenberg antiferromagnet on the square lattice using the improved finite temperature Lanczos method. Our results on the lattices of up to 32 sites show that the Higgs mode exists at low temperature and it disappears gradually when the temperature becomes large. At high temperature we do not find this mode in the dynamical correlations.展开更多
The finite temperature Lanczos method(FTLM),which is an exact diagonalization method intensively used in quantum many-body calculations,is formulated in the framework of orthogonal polynomials and Gauss quadrature.The...The finite temperature Lanczos method(FTLM),which is an exact diagonalization method intensively used in quantum many-body calculations,is formulated in the framework of orthogonal polynomials and Gauss quadrature.The main idea is to reduce finite temperature static and dynamic quantities into weighted summations related to one-and twodimensional Gauss quadratures.Then lower order Gauss quadrature,which is generated from Lanczos iteration,can be applied to approximate the initial weighted summation.This framework fills the conceptual gap between FTLM and kernel polynomial method,and makes it easy to apply orthogonal polynomial techniques in the FTLM calculation.展开更多
基金supported by the Center for Advanced Systems Understanding(CASUS),financed by Germany’s Federal Ministry of Education and Research(BMBF)and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentfunding from the European Research Council(ERC)under the European Union’s Horizon 2022 research and innovation programme(Grant Agreement No.101076233,“PREXTREME”)funding from the European Union’s Just Transition Fund(JTF)within the project Röntgenlaser-Optimierung der Laserfusion(ROLF),Contract No.5086999001,co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament.
文摘Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.
文摘We present an improvement of the finite temperature Lanczos method in order to apply this method to systems at very low temperature. One proposal is to introduce two steps in this method. In the first step, we use the Chebyshev polynomial expansion to calculate exp(-H/T1) random vector>?at moderate temperature T1. In the second step, we apply the ordinary finite temperature Lanczos method using the calculated state as the initial state of the Lanczos method. Another proposal is to employ a sampling method for selecting a random vector. By this sampling, we can improve an efficiency of calculations. Using the improved finite temperature Lanczos method, we calculate the specific heat of the spin-1/2 Heisenberg model on the kagome lattices of 27 and 30 sites.
文摘In this paper, we propose to replace the Chebyshev series used in pseudospectral methods with the equivalent Chebyshev economized power series that can be evaluated more rapidly. We keep the rest of the implementation the same as the spectral method so that there is no new mathematical principle involved. We show by numerical examples that the new approach works well and there is indeed no significant loss of solution accuracy. The advantages of using power series also include simplicity in its formulation and implementation such that it could be used for complex systems. We investigate the important issue of collocation point selection. Our numerical results indicate that there is a clear accuracy advantage of using collocation points corresponding to roots of the Chebyshev polynomial.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11190024 and 11474331)
文摘We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states （TNS）. The ground-state wave function is represented as a linear superposition composed from a set of TNS generated by Lanczos iteration. This method improves significantly the accuracy of the tensor-network algorithm and provides an effective way to enlarge the maximal bond dimension of TNS. The ground state such obtained contains significantly more entanglement than each individual TNS, reproducing correctly the logarithmic size dependence of the entanglement entropy in a critical system. The method can be generalized to non-Hamiltonian systems and to the calculation of low-lying excited states, dynamical correlation functions, and other physical properties of strongly correlated systems.
基金Project supported by the National Natural Science Foundation of China (No. 10871130)the Ph. D.Programs Foundation of Ministry of Education of China (No. 20093127110005)the Shanghai Leading Academic Discipline Project (No. T0401)
文摘This paper proposes an inexact Newton method via the Lanczos decomposed technique for solving the box-constrained nonlinear systems. An iterative direction is obtained by solving an affine scaling quadratic model with the Lanczos decomposed technique. By using the interior backtracking line search technique, an acceptable trial step length is found along this direction. The global convergence and the fast local convergence rate of the proposed algorithm are established under some reasonable conditions. Furthermore, the results of the numerical experiments show the effectiveness of the pro- posed algorithm.
文摘We propose an improved finite temperature Lanczos method using the stochastic state selection method. In the finite temperature Lanczos method, we generate Lanczos states and calculate the eigenvalues. In addition we have to calculate matrix elements that are the values of an operator between two Lanczos states. In the calculations of the matrix elements we have to keep the set of Lanczos states on the computer memory. Therefore the memory limits the system size in the calculations. Here we propose an application of the stochastic state selection method in order to weaken this limitation. This method is to select some parts of basis states stochastically and to abandon other basis state. Only by the selected basis states we calculate the inner product. After making the statistical average, we can obtain the correct value of the inner product. By the stochastic state selection method we can reduce the number of the basis states for calculations. As a result we can relax the limitation on the computer memory. In order to study the Higgs mode at finite temperature, we calculate the dynamical correlations of the two spin operators in the spin-1/2 Heisenberg antiferromagnet on the square lattice using the improved finite temperature Lanczos method. Our results on the lattices of up to 32 sites show that the Higgs mode exists at low temperature and it disappears gradually when the temperature becomes large. At high temperature we do not find this mode in the dynamical correlations.
基金supported by the National Natural Science Foundation of China(Grant Nos.11734002 and U1930402)。
文摘The finite temperature Lanczos method(FTLM),which is an exact diagonalization method intensively used in quantum many-body calculations,is formulated in the framework of orthogonal polynomials and Gauss quadrature.The main idea is to reduce finite temperature static and dynamic quantities into weighted summations related to one-and twodimensional Gauss quadratures.Then lower order Gauss quadrature,which is generated from Lanczos iteration,can be applied to approximate the initial weighted summation.This framework fills the conceptual gap between FTLM and kernel polynomial method,and makes it easy to apply orthogonal polynomial techniques in the FTLM calculation.
