199 citations · 479 across the 9 of their papers we have counts for
9 papers
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
Dong An, Sara Y. Cheng, Teresa Head-Gordon +2
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several n…
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
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…
PEXSI-: A Green's function embedding method for Kohn-Sham density functional theory
Xiantao Li, Lin Lin, Jianfeng Lu
In this paper, we propose a new Green's function embedding method called PEXSI- for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework,…
Decay estimates of discretized Green's functions for Schrödinger type operators
Lin Lin, Jianfeng Lu
For a sparse non-singular matrix , generally is a dense matrix. However, for a class of matrices, can be a matrix with off-diagonal decay properties, i.e. $\lv…
Optimized local basis set for Kohn-Sham density functional theory
Lin Lin, Jianfeng Lu, Lexing Ying +1
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems.…
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Lin Lin, Jianfeng Lu, Lexing Ying +1
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamilton…
Fast construction of hierarchical matrix representation from matrix-vector multiplication
Lin Lin, Jianfeng Lu, Lexing Ying
We develop a hierarchical matrix construction algorithm using matrix-vector multiplications, based on the randomized singular value decomposition of low-rank matrices. The algorith…
Pole-based approximation of Fermi-Dirac function
Lin Lin, Jianfeng Lu, Lexing Ying +1
Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping and the other…