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

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 th...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (47), p.31444-31452
Main Authors: Tsuchida, Eiji, Choe, Yoong-Kee, Ohkubo, Takahiro
Format: Article
Language:English
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Summary: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. A snapshot of ab initio molecular dynamics simulations for a polymer electrolyte membrane at low hydration.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp00320b