224 citations · 1.9k across the 92 of their papers we have counts for
92 papers
Collective Excitonic Entanglement in Singlet Fission
Lillian I. Payne, David A. Mazziotti
Singlet fission, the conversion of one singlet exciton into two triplet excitons, has the potential to revolutionize solar energy production by boosting the efficiency of solar cel…
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…