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CASINO

  • Openness:3 ★★★
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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.

Information
Last Update:2021/03/06

Official site

http://www.tcm.phy.cam.ac.uk/~mdt26/casino2.html

License

A written agreement is required before use (source code will be provided). Free for academic use (paid use for commercial use)
Availability Language: FORTRAN90 Operating environment: K supercomputer, CRAY-XT5, SGI-altix-UV, Hitachi SR11000, Linux clusters, etc.
Core Developers https://vallico.net/casinoqmc/people/
Target substance/model All real substances (solids and molecular systems) that can be subject to first-principles calculation.
Physical quantities that can be computed Electron state, ground state energy, pair correlation function, density matrix, structural factor, and spin density
Methodology Electron state calculation using quantum Monte Carlo method
Parallelization 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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