Novel Computer Architectures and Quantum Chemistry

Mark S. Gordon; Giuseppe Barca; Sarom S. Leang; David Poole; Alistair P. Rendell; Jorge L. Galvez Vallejo; Bryce Westheimer

doi:10.1021/acs.jpca.0c02249

Novel Computer Architectures and Quantum Chemistry

Mark S. Gordon, Giuseppe Barca, Sarom S. Leang, David Poole, Alistair P. Rendell, Jorge L. Galvez Vallejo, Bryce Westheimer

College of Science and Engineering

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

Electronic structure theory (especially quantum chemistry) has thrived and has become increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of both computer architectures and software engineering has advanced. This article provides a brief history of advances in both hardware and software, from the early days of IBM mainframes to the current emphasis on accelerators and modern programming practices.

Original language	English
Pages (from-to)	4557-4582
Number of pages	26
Journal	Journal of Physical Chemistry A
Volume	124
Issue number	23
DOIs	https://doi.org/10.1021/acs.jpca.0c02249
Publication status	Published - 11 Jun 2020

Keywords

electronic structure theory
Quantum chemistry
computer architecture
software engineering
Accelerators
programming

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Novel Computer Architectures and Quantum Chemistry

Abstract

Keywords

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