English

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

Chemical Physics 2022-01-12 v3

Abstract

p^\daggerq 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}
}
R2 v1 2026-06-24T03:08:06.884Z