142 citations · 142 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2022
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…
physics.chem-ph2020
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…
physics.chem-ph2017★ 142 cited
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-…