An adaptive finite-element method for large-scale ab initio molecular dynamics simulations
Literature Information
Eiji Tsuchida, Yoong-Kee Choe, Takahiro Ohkubo
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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