Browsing by Subject "physics.comp-ph"
Now showing items 1-12 of 12
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A convergent method for linear half-space kinetic equations
(2017-04-23)We 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 ... -
A Quantum Kinetic Monte Carlo Method for Quantum Many-body Spin Dynamics
(2017-11-30)We 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 ... -
Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
(2017-11-30)To 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, ... -
Bold Diagrammatic Monte Carlo in the Lens of Stochastic Iterative Methods
(2017-11-30)This 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 ... -
Cubic scaling algorithms for RPA correlation using interpolative separable density fitting
(2017-04-23)We 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 ... -
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
(2017-07-01)Solving 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 ... -
Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher
Exponentially-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 ... -
Fast algorithm for periodic density fitting for Bloch waves
(2017-04-23)We 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 ... -
MC-DEM: a novel simulation scheme for modeling dense granular media
This 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 ... -
PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory
(2017-04-23)In 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 ... -
Solving high-dimensional eigenvalue problems using deep neural networks: A diffusion Monte Carlo like approach
(Journal of Computational Physics, 2020-12-15)© 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 ... -
The full configuration interaction quantum Monte Carlo method in the lens of inexact power iteration
(2018-02-14)In 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 ...
