Automated Quantum Chemistry Code Generation with the <tt>p</tt><sup><tt>†</tt></sup><tt>q</tt> Package

This article summarizes recent updates to the p<sup>†</sup>q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly referenced many-body quantum chemistry methods such as coupled-cluster (CC) and equation-of-motion (EOM) CC theory. Since 2021, the functionality in p<sup>†</sup>q has expanded to include boson operators, coupled fermion-boson operators, unitary cluster operators, non-particle-conserving EOM operators, spin tracing, multiple single-particle subspaces, and more. Additional developments allow for the generation of C++ and Python code that minimizes floating-point operations via contraction order optimization, subexpression elimination, and the fusion of similar terms.

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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2025-07-14
DOI
https://doi.org/10.1021/acs.jpca.5c00329
Citations
5
Primary Topic
Chemical Synthesis and Analysis
Type
article
Field-Weighted Citation Impact
4.03
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article

Automated Quantum Chemistry Code Generation with the <tt>p</tt><tt>†</tt><tt>q</tt> Package

Marcus D. Liebenthal, Lauren N. Koulias, Stephen H. Yuwono, Nicholas C. Rubin et al.
5 citations
The Journal of Physical Chemistry A
Chemical Synthesis and Analysis
4.03
article

Automated Quantum Chemistry Code Generation with the <tt>p</tt><tt>†</tt><tt>q</tt> Package

Marcus D. Liebenthal, Lauren N. Koulias, Stephen H. Yuwono, Nicholas C. Rubin, Run R. Li, A. Eugene DePrince
article en
5 citations

Abstract

This article summarizes recent updates to the p<sup>†</sup>q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly referenced many-body quantum chemistry methods such as coupled-cluster (CC) and equation-of-motion (EOM) CC theory. Since 2021, the functionality in p<sup>†</sup>q has expanded to include boson operators, coupled fermion-boson operators, unitary cluster operators, non-particle-conserving EOM operators, spin tracing, multiple single-particle subspaces, and more. Additional developments allow for the generation of C++ and Python code that minimizes floating-point operations via contraction order optimization, subexpression elimination, and the fusion of similar terms.

The Journal of Physical Chemistry AVol. 129(29)
Florida State University (US), Google (United States) (US)
Openalex Percentile: Top 6%
Chemical Synthesis and Analysis
4.03
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Automated Quantum Chemistry Code Generation with the <tt>p</tt><sup><tt>†</tt></sup><tt>q</tt> Package — Marcus D. Liebenthal, Lauren N. Koulias, et al. · The Journal of Physical Chemistry A (2025) | TGRS Research Map | TGRS