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CONQUEST

  • 公開度：3 ★★★
  • ドキュメント充実度：2 ★★☆

CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.

基本情報
Last Update:2021/03/05

公式サイト

http://www.order-n.org/

ライセンス

MIT licence
利用環境 K supercomputer, NIMS Sim.1, SGI Altix ICE8200EX, Xeon Nehalem-EP 2.80 GHz, 1024 CPU, Fortran90, SGIMPT, HeCTOR (UK), Cray-XT4, AMD 2.3GHz Opteron-quad, and Fortran 90.
開発者 Tsuyoshi Miyazaki (National Institute for Materials Science), Michirou Arita (Tokyo University of Science), Sergiu Arapan (National Institute for Materials Science), Takao Otsuka (RIKEN), Ayako Nakata (National Institute for Materials Science), David R. Bowler (University College London), L. Tong (University College London) , C. O'Rourke (University College London) , L. Truflandier (University of Bordeaux), U. Terranova (University College London)
対象となる物質・モデル Nanostructured materials (semiconductor and oxide surfaces), biological materials, interfaces, and catalysts
求められる物理量 Optimal structure, first-principles molecular dynamics, total energy (LDA, GGA, vdW-DF, DFT-D, exact Exchange), barrier in reaction, electron density, and spin density
手法 Order-N first-principles calculation using density matrix optimization
関連キーワード
文献
その他 The application’s greatest appeal: The application can predict functions and structures of substances comprising up to around a million atoms, including next generation semiconductor devices and DNA.
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