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Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors
Nishad Maskara, Stefan Ostermann, James Shee +9
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical…
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
Juan E. Arias-Martinez, Hamlin Wu, Martin Head-Gordon
We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaire…
Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polar…
The Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
Brad Ganoe, Martin Head-Gordon
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies o…
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…
Earth Mover's Distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densities
Zhe Wang, Jiashu Liang, Martin Head-Gordon
This paper presents a novel theoretical measure, , based on the Earth Mover's Distance, for quantifying the density shift caused by electronic excitations in molecu…