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International Journal of Quantum Chemistry

Automatic code generation for quantum chemistry applications

Grzegorz Mazur, Marcin Makowski, Roman Łazarski, Radosław Włodarczyk, Ewa Czajkowska, Michał Glanowski

Published Jun 27, 2016• 4 citations
Publisher

Abstract

Abstract A unified, computer algebra system‐based scheme of code‐generation for computational quantum‐chemistry programs is presented. Generation of electron‐repulsion integrals and their derivatives as well as exchange‐correlation potential and its derivatives is discussed. Application to general‐purpose computing on graphics processing units is considered.

DOI
10.1002/qua.25187

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Abstract A unified, computer algebra system‐based scheme of code‐generation for computational quantum‐chemistry programs is presented. Generation of electron‐repulsion integrals and their derivatives as well as exchange‐correlation potential and its derivatives is discussed. Application to general‐purpose computing on graphics processing units is considered.
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