Many-Body Quantum Chemistry on Massively Parallel Computers

The deployment of many-body quantum chemistry methods onto massively parallel high-performance computing (HPC) platforms is reviewed. The particular focus is on highly accurate methods that have become popular in predictive description of chemical phenomena, such as the coupled-cluster method. The a...

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Veröffentlicht in:Chemical reviews 2021-02, Vol.121 (3), p.1203-1231
Hauptverfasser: Calvin, Justus A, Peng, Chong, Rishi, Varun, Kumar, Ashutosh, Valeev, Edward F
Format: Artikel
Sprache:eng
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Zusammenfassung:The deployment of many-body quantum chemistry methods onto massively parallel high-performance computing (HPC) platforms is reviewed. The particular focus is on highly accurate methods that have become popular in predictive description of chemical phenomena, such as the coupled-cluster method. The account of relevant literature is preceded by a discussion of the modern and near-future HPC landscape and the relevant computational traits of the many-body methods, in their canonical and reduced-scaling formulations, that underlie the challenges in their HPC realization.
ISSN:0009-2665
1520-6890
DOI:10.1021/acs.chemrev.0c00006