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

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


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 languageEnglish
Pages (from-to)4557-4582
Number of pages26
JournalJournal of Physical Chemistry A
Issue number23
Publication statusPublished - 11 Jun 2020


  • electronic structure theory
  • Quantum chemistry
  • computer architecture
  • software engineering
  • Accelerators
  • programming


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