Novel Computer Architectures and Quantum Chemistry
Mark S. Gordon, Giuseppe M. J. Barca, Sarom S. Leang, David Poole, Alistair P. L. Rendell, Jorge Luis Galvez Vallejo, Bryce M. Westheimer · The Journal of Physical Chemistry A · 2020
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.