SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

DOI10.1016/J.CPC.2009.07.009MaRDI QIDQ711757zbMATH OpenOpenAlexFDO

Authors D. Kharzeev

Publication date 28 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2009.07.009

zbMATH Keywords

\texttt{SCELib}electron-molecule scatteringSCE molecular propertiessingle center expansion library

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Recommendations

• SCELib: A parallel computational library of molecular properties in the single center approach
• The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation
• Parallel calculations of molecular properties
• POTLIB 2001: A potential energy surface library for chemical systems
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations

Cites work

• General purpose molecular dynamics simulations fully implemented on graphics processing units
• Quantum Monte Carlo on graphical processing units
• SCELib: A parallel computational library of molecular properties in the single center approach
• The role of computer technology in applied computational chemical-physics

Cited in

(6)

• SCELib3.0
• SCELib: A parallel computational library of molecular properties in the single center approach
• SCELib4.0: the new program version for computing molecular properties in the single center approach
• Superintegrable cases of four-dimensional dynamical systems
• Local bifurcation analysis and topological horseshoe of a 4D hyper-chaotic system
• The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation

Describes a project that uses

Uses Software

• SCELib
• GAUSSIAN

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