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CASINO

  • 公開度：3 ★★★
  • ドキュメント充実度：1 ★☆☆

An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.

基本情報
Last Update:2024/10/10

公式サイト

https://vallico.net/casinoqmc/

ライセンス

A written agreement is required before use (source code will be provided).
Free for academic use (paid use for commercial use)

利用環境

Language: FORTRAN90
Operating environment: K supercomputer, CRAY-XT5, SGI-altix-UV, Hitachi SR11000, Linux clusters, etc.
開発者

People
対象となる物質・モデル

All real substances (solids and molecular systems) that can be subject to first-principles calculation.
求められる物理量

Electron state, ground state energy, pair correlation function, density matrix, structural factor, and spin density
手法

Electron state calculation using quantum Monte Carlo method
並列化対応

Parallel computing by MPI and OpenMP is supported. High-efficient operation by parallel computing using flat-MPI up to 530,000 nodes has been checked.
http://www.jaist.ac.jp/is/labs/maezono-lab/wiki/index.php
A version supporting GPGPU parallel computing exists, but has not been released.
J. Comput. Chem. 34, 83 (2013).
J. Comput. Chem. 32, 2264 (2011).
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