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arXiv · 2106.06850

p$^\dagger$q: A tool for prototyping many-body methods for quantum chemistry

Nicholas C. Rubin·A. Eugene DePrince III
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Abstract

p$^\dagger$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realize proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a simple interface to define strings of second-quantized creation and annihilation operators and to bring these strings to normal order with respect to either the true vacuum state or the Fermi vacuum. Tensor contractions over fully-contracted strings can then be evaluated using standard Python functions ({\em e.g.}, \np's einsum). Given one- and two-electron integrals these features allow for the rapid implementation and assessment of a wide array of many-body quantum chemistry methods.

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Nicholas C. Rubin, A. Eugene DePrince III. 2021-07-25. p$^\dagger$q: A tool for prototyping many-body methods for quantum chemistry. https://doi.org/10.1080/00268976.2021.1954709

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