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An adaptive finite-element method for large-scale ab initio molecular dynamics simulations
Eiji Tsuchida,Yoong-Kee Choe,Takahiro Ohkubo
Physical Chemistry Chemical Physics Pub Date : 04/20/2015 00:00:00 , DOI:10.1039/C5CP00320B
Abstract

We present the current status of the finite-element method for large-scale atomistic simulations based on the density-functional theory. After a brief overview of our formulation, we describe recent developments, including the optimal choice of adaptive coordinates, an efficient implementation of the ground-state calculations, and a remedy for the eggbox effect. As a new application of our formulation, we present ab initio molecular dynamics simulations on sulfonated poly(4-phenoxybenzoyl-1,4-phenylene) (SPPBP), which is a typical example of polymer electrolyte membranes for fuel cells.

Graphical abstract: An adaptive finite-element method for large-scale ab initio molecular dynamics simulations
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