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

TL;DR

p$^ extdagger$q is a Python library that accelerates the development and testing of many-body quantum chemistry methods through a simple interface for operator algebra and tensor contractions.

Contribution

It introduces a flexible, Python-based tool for rapid prototyping of quantum chemistry equations, integrating C++ acceleration for efficiency.

Findings

Enables quick implementation of various many-body methods.

Facilitates assessment of quantum chemistry equations.

Provides a user-friendly interface for operator manipulation.

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.