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

作者：Tsuchida Eiji^*; Choe Yoong Kee; Ohkubo Takahiro

来源：Physical Chemistry Chemical Physics, 2015, 17(47): 31444-31452.

DOI：10.1039/c5cp00320b

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.

• 出版日期2015