DCDFTBMD

公開度：2 ★★☆
ドキュメント充実度：0 ☆☆☆

An application for DFTB (Density Functional Tight Binding) calculation combined with Divide-and-Conquer (DC) method. The DC-DFTB-K program enables geometry optimization and molecular dynamics simulation of large molecular systems with linear-scaling computational cost. DFTB electronic structure calculation of 1 million atom system has been demonstrated using MPI/OpenMP hybrid parallel computation on the K computer.

基本情報
Last Update:2024/10/10

公式サイト

http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en

ライセンス

Original license (http://www.chem.waseda.ac.jp/dcdftbmd/?page_id=38&lang=en)

利用環境	x86_64 (64 bit) architecture with Linux operating systems
開発者	Hiroaki Nishizawa (Institute for Molecular Science), Yoshifumi Nishimura (Institute for Molecular Science, Research Institute for Science and Engineering, Waseda University), Masato Kobayashi (Faculty of Science, Hokkaido University), Stephan Irle (Graduate School of Science, Nagoya University), Hiromi Nakai (School of Advanced Science and Engineering, Waseda University)
文献	“Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density functional tight-binding, and massively parallel computation” H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai, J. Comput. Chem., 37 (21), 1983-1992 (2016). “Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations” Y. Nishimura, H. Nakai, J. Comput. Chem., 39 (2), 105-116 (2017).
その他	The program was named as DC-DFTB-K.

基本情報 Last Update:2024/10/10

公式サイト

ライセンス

基本情報
Last Update:2024/10/10