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20092019
most citedAdaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

199 citations · 479 across the 9 of their papers we have counts for

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Showing 2019Show all

2 papers · 1 filter

physics.comp-ph2019★ 55 cited

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…

math.NA2019★ 3 cited

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…