224 citations · 1.9k across the 92 of their papers we have counts for
28 papers · 1 filter
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…
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…
Spin adaptation of the cumulant expansions of reduced density matrices
Julia Liebert, Christian Schilling, David A. Mazziotti
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-ada…
Enhancing Density Functional Theory for Static Correlation in Large Molecules
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, mu…
Reducing the Quantum Many-electron Problem to Two Electrons with Machine Learning
LeeAnn M. Sager-Smith, David A. Mazziotti
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can…