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.
Authors
- Marcus D. Liebenthal (ORCID: https://orcid.org/0000-0002-8807-0542)
- Lauren N. Koulias
- Stephen H. Yuwono (ORCID: https://orcid.org/0000-0002-6604-3543)
- Nicholas C. Rubin (ORCID: https://orcid.org/0000-0003-3963-1830)
- Run R. Li (ORCID: https://orcid.org/0000-0002-3349-3169)
- A. Eugene DePrince (ORCID: https://orcid.org/0000-0003-1061-2521)
Institutions
- Florida State University (US)
- Google (United States) (US)
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