p$^\dagger$q: A tool for prototyping many-body methods for quantum chemistry
Chemical Physics
2022-01-12 v3
Abstract
pq 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.
Cite
@article{arxiv.2106.06850,
title = {p$^\dagger$q: A tool for prototyping many-body methods for quantum chemistry},
author = {Nicholas C. Rubin and A. Eugene DePrince},
journal= {arXiv preprint arXiv:2106.06850},
year = {2022}
}