# Browsing by Subject "physics.comp-ph"

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Item Open Access A convergent method for linear half-space kinetic equations(2017-04-23) Li, Q; Lu, J; Sun, WWe give a unified proof for the well-posedness of a class of linear half-space equations with general incoming data and construct a Galerkin method to numerically resolve this type of equations in a systematic way. Our main strategy in both analysis and numerics includes three steps: adding damping terms to the original half-space equation, using an inf-sup argument and even-odd decomposition to establish the well-posedness of the damped equation, and then recovering solutions to the original half-space equation. The proposed numerical methods for the damped equation is shown to be quasi-optimal and the numerical error of approximations to the original equation is controlled by that of the damped equation. This efficient solution to the half-space problem is useful for kinetic-fluid coupling simulations.Item Open Access A Quantum Kinetic Monte Carlo Method for Quantum Many-body Spin Dynamics(2017-11-30) Cai, Z; Lu, JWe propose a general framework of quantum kinetic Monte Carlo algorithm, based on a stochastic representation of a series expansion of the quantum evolution. Two approaches have been developed in the context of quantum many-body spin dynamics, using different decomposition of the Hamiltonian. The effectiveness of the methods is tested for many-body spin systems up to 40 spins.Item Open Access Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping(2017-11-30) Lu, Jianfeng; Zhou, ZhennanTo accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limiting, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer. A multiscale integrator for the infinite swapping limit is also proposed to enable practical sampling based on the limiting dynamics, avoiding the enumeration of all possible surface index configurations, which grows exponentially with respect to the number of beads in the ring polymer. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path integral molecular dynamics with surface hopping.Item Open Access Bold Diagrammatic Monte Carlo in the Lens of Stochastic Iterative Methods(2017-11-30) Li, Yingzhou; Lu, JianfengThis work aims at understanding of bold diagrammatic Monte Carlo (BDMC) methods for stochastic summation of Feynman diagrams from the angle of stochastic iterative methods. The convergence enhancement trick of the BDMC is investigated from the analysis of condition number and convergence of the stochastic iterative methods. Numerical experiments are carried out for model systems to compare the BDMC with related stochastic iterative approaches.Item Open Access Cubic scaling algorithms for RPA correlation using interpolative separable density fitting(2017-04-23) Lu, J; Thicke, KWe present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in $\chi^0$ by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.Item Open Access ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers(2017-07-01) Yu, VWZ; Corsetti, F; García, A; Huhn, WP; Jacquelin, M; Jia, W; Lange, B; Lin, L; Lu, J; Mi, W; Seifitokaldani, A; Vázquez-Mayagoitia, Á; Yang, C; Yang, H; Blum, VSolving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.Item Open Access Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higherLu, Jianfeng; Stubbs, Kevin D; Watson, Alexander BExponentially-localized Wannier functions (ELWFs) are a basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline, conditions which guarantee existence of ELWFs in dimensions one, two, and three are well-known, and methods for constructing the ELWFs numerically are well-developed. We consider the case where the material is insulating but not necessarily crystalline, where much less is known. In one spatial dimension, Kivelson and Nenciu-Nenciu have proved ELWFs can be constructed as the eigenfunctions of a self-adjoint operator acting on the Fermi projection. In this work, we identify an assumption under which we can generalize the Kivelson-Nenciu-Nenciu result to two dimensions and higher. Under this assumption, we prove that ELWFs can be constructed as the eigenfunctions of a sequence of self-adjoint operators acting on the Fermi projection. We conjecture that the assumption we make is equivalent to vanishing of topological obstructions to the existence of ELWFs in the special case where the material is crystalline. We numerically verify that our construction yields ELWFs in various cases where our assumption holds and provide numerical evidence for our conjecture.Item Open Access Fast algorithm for periodic density fitting for Bloch waves(2017-04-23) Lu, Jianfeng; Ying, LexingWe propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational cost of the algorithm scales as $\mathcal{O}\bigl(N_{\text{grid}} N^2 + N_{\text{grid}} NK \log (NK)\bigr)$, where $N_{\text{grid}}$ is number of spatial grid points, $K$ is the number of sampling $k$-points in first Brillouin zone, and $N$ is the number of bands under consideration. We validate the algorithm by numerical examples in both two and three dimensions.Item Open Access MC-DEM: a novel simulation scheme for modeling dense granular mediaBehringer, Robert P; Brodu, N; Dijksman, JAThis article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method retains all the advantages of discrete element method (DEM) simulations and does not require the use of costly finite element methods. The new model closely reproduces our recent experimental measurements, including contact force distributions in full 3D, at all compression levels up to the experimental maximum limit of 13\%. Comparisons with traditional non-deformable spheres approach are provided, as well as with alternative models for interactions between multiple contacts. The success of our model compared to these alternatives demonstrates that interactions between multiple contacts on each grain must be included for dense granular packings.Item Open Access PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory(2017-04-23) Li, Xiantao; Lin, Lin; Lu, JianfengIn this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's function embedding methods from a numerical linear algebra perspective. The PEXSI-$\Sigma$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $\Sigma$ constructed from a physical reference Green's function, which can be computed relatively easily. In the linear regime, such treatment of the boundary condition can be numerically exact. The support of the $\Sigma$ matrix is restricted to degrees of freedom near the boundary of computational domain, and can be interpreted as a frequency dependent surface potential. This makes it possible to perform KSDFT calculations with $\mathcal{O}(N^2)$ computational complexity, where $N$ is the number of atoms within the computational domain. Green's function embedding methods are also naturally compatible with atomistic Green's function methods for relaxing the atomic configuration outside the computational domain. As a proof of concept, we demonstrate the accuracy of the PEXSI-$\Sigma$ method for graphene with divacancy and dislocation dipole type of defects using the DFTB+ software package.Item Open Access Solving high-dimensional eigenvalue problems using deep neural networks: A diffusion Monte Carlo like approach(Journal of Computational Physics, 2020-12-15) Han, J; Lu, J; Zhou, M© 2020 Elsevier Inc. We propose a new method to solve eigenvalue problems for linear and semilinear second order differential operators in high dimensions based on deep neural networks. The eigenvalue problem is reformulated as a fixed point problem of the semigroup flow induced by the operator, whose solution can be represented by Feynman-Kac formula in terms of forward-backward stochastic differential equations. The method shares a similar spirit with diffusion Monte Carlo but augments a direct approximation to the eigenfunction through neural-network ansatz. The criterion of fixed point provides a natural loss function to search for parameters via optimization. Our approach is able to provide accurate eigenvalue and eigenfunction approximations in several numerical examples, including Fokker-Planck operator and the linear and nonlinear Schrödinger operators in high dimensions.Item Open Access The full configuration interaction quantum Monte Carlo method in the lens of inexact power iteration(2018-02-14) Lu, J; Wang, ZIn this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we establish the convergence theorems for several recently proposed randomized algorithms, including the full configuration interaction quantum Monte Carlo (FCIQMC) and the fast randomized iteration (FRI). The analysis is consistent with numerical experiments for physical systems such as Hubbard model and small chemical molecules. We also compare the algorithms both in convergence analysis and numerical results.