21 papers
A Reproducibility Protocol for Cross-Implementation Evaluation of Post-Quantum ACVP Test Vectors
Christopher M. Frost
Independent implementations of a cryptographic standard should reproduce the same known-answer results, yet agreement is meaningful only when the corpus, revisions, public interfac…
A differential derivation of the Obara-Saika relation for Gaussian electron repulsion integrals
Charles C. Forgy, David A. Mazziotti
The Obara-Saika (OS) method is one of the most widely used techniques in quantum chemistry for evaluating electron repulsion integrals (ERIs) via a set of recurrence relations that…
Representability for Quantum Theory beyond Particle-Number Conservation
David A. Mazziotti
Representability determines when a two-particle reduced density matrix (2-RDM) corresponds to a physical quantum state, enabling many-particle quantum calculations with 2-RDMs rath…
Direct Variational Calculation of Two-Electron Reduced Density Matrices via Semidefinite Machine Learning
Luis H. Delgado-Granados, David A. Mazziotti
We introduce a data-driven framework for approximating the convex set of -representable two-electron reduced density matrices (2-RDMs). Traditional approaches characterize this…
Size-Consistent Quantum Chemistry on Quantum Computers
Noah Garrett, Michael Rose, David A. Mazziotti
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulati…
Witnessing Entanglement in Mixed-Particle Quantum Systems
Irma Avdic, David A. Mazziotti
We introduce an entanglement witness that identifies off-diagonal long-range order (ODLRO) -- a distinctive form of entanglement -- in systems containing both fermionic and bosonic…