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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…
Challenges for variational reduced-density-matrix theory: Total angular momentum constraints
Run R. Li, Nicholas C. Rubin, A. Eugene DePrince
The variational two-electron reduced density matrix (v2RDM) method is generalized for the description of total angular momentum () and projection of total angular momentum ($M_{…
pq: A tool for prototyping many-body methods for quantum chemistry
Nicholas C. Rubin, A. Eugene DePrince
pq 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 equ…
Necessary N-representability Constraints from Time-reversal Symmetry for Periodic Systems
Nicholas C. Rubin, David A. Mazziotti
The variational calculation of the two-electron reduced density matrix (2-RDM) is extended to periodic molecular systems. If the 2-RDM theory is extended to the periodic case witho…
Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method
Nicholas C. Rubin, David A. Mazziotti
Minimizing the energy of an -electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary -representability conditions (conditio…