title: An adaptive finite-element method for large-scale ab initio molecular dynamics simulations.
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.
authors.affiliation: Nanomaterials Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan. eiji.tsuchida@aist.go.jp.
authors.forename: Eiji
authors.initials: E
authors.lastname: Tsuchida
authors.affiliation: Nanomaterials Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan. eiji.tsuchida@aist.go.jp.
authors.forename: Yoong-Kee
authors.initials: YK
authors.lastname: Choe
authors.affiliation: Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan.
authors.forename: Takahiro
authors.initials: T
authors.lastname: Ohkubo