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Journal of Physical Chemistry A, Vol.124, No.23, 4557-4582, 2020
Novel Computer Architectures and Quantum Chemistry
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.