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Chemical Reviews

Many-Body Quantum Chemistry on Massively Parallel Computers

Justus A. Calvin, Chong Peng, Varun Rishi, Ashutosh Kumar, Edward F. Valeev

Published Dec 11, 2020• 44 citations
Publisher

Abstract

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.

DOI
10.1021/acs.chemrev.0c00006

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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.
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Advances in computer hardware have pushed forward the size of chemical investigations that are accessible using quantum chemistry. However, because state-of-the-art quantum chemistry methods scale as N 5 - N7, the hardware advances can only take us so far. A key advance in the past decade has been the development of scalable (parallel) codes for highly correlated wavefunctions. Following a summary of the methods used in our approach to parallelism in GAMESS (General Atomic and Molecular Electronic Structure System), several applications that emphasize the efficiacy of scalable codes will be discussed. These include the prediction of potential new fuels, the study of new materials with desirable properties and the study of species of biological importance
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