p†q: a tool for prototyping many-body methods for quantum chemistry

Abstract

p${}^{†}$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realise proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a simple interface to define strings of second-quantised 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 (e.g. NumPy'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.

GRAPHICAL ABSTRACT

Keywords:

• Many-body methods
• coupled-cluster theory
• automated code generation

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Correction

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This material is based upon work supported by the National Science Foundation under Grant No. CHE-2100984.