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 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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• p${}^{†}$q: A tool for prototyping many-body methods for quantum chemistry

Cited by in corpus (10)

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• p${}^{†}$q: A tool for prototyping many-body methods for quantum chemistry
• Automatic derivation of fermionic many-body theories based on general Fermi vacua
• Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
• Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra System
• Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities