3 papers
physics.chem-ph2025
Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
Justin T. Phillips, Lauren N. Koulias, Stephen H. Yuwono +1
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-t…
physics.chem-ph2025
Automated Quantum Chemistry Code Generation with the pq Package
Marcus D. Liebenthal, Stephen H. Yuwono, Lauren N. Koulias +3
This article summarizes recent updates to the pq package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-ref…
physics.chem-ph2019
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…