142 citations · 176 across the 7 of their papers we have counts for
9 papers
An F12 Correction for Multicomponent MP2
Mary J. Richardson, Gabrielle B. Tucker, Kurt R. Brorsen
Multicomponent methods treat both electrons and nuclei quantum mechanically using the standard machinery of electronic structure theory. Previous work has demonstrated that quantit…
Intracavity Photon Statistics from Correlated Molecular Electronic Structure
Kurt R. Brorsen
Quantum optics characterizes light through photon correlations, but ab initio cavity quantum electrodynamics (QED) has only calculated raw field moments at present. In this study,…
Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
Gabrielle B. Tucker, Kurt R. Brorsen
A multicomponent second-order Møller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a m…
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
Irina Samsonova, Gabrielle B. Tucker, Naresh Alaal +1
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orb…
A (T) Correction for Multicomponent Coupled-Cluster Theory
Dylan Fowler, Kurt R. Brorsen
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCS…
Multicomponent Heat-Bath Configuration Interaction with the Perturbative Correction for the Calculation of Protonic Excited States
Naresh Alaal, Kurt R. Brorsen
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only t…
Multicomponent MP4 and the Inclusion of Triple Excitations in Multicomponent Many-Body Methods
O. Jonathan Fajen, Kurt R. Brorsen
This study implements the full multicomponent third-order (MP3) and fourth-order (MP4) many-body perturbation theory methods for the first time. Previous multicomponent studies hav…
Multicomponent CASSCF Revisited: Large Active Spaces are Needed for Qualitatively Accurate Protonic Densities
O. Jonathan Fajen, Kurt R. Brorsen
Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well…
Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities
Yang Yang, Kurt R. Brorsen, Tanner Culpitt +2
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-…