75 citations · 368 across the 13 of their papers we have counts for
3 papers · 1 filter
Embedding via the Exact Factorization Approach
Lionel Lacombe, Neepa T. Maitra
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in prin…
Exact Potential Energy Surface for Molecules in Cavities
Lionel Lacombe, Norah M. Hoffmann, Neepa T. Maitra
We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We sh…
On the Numerical Solution of the Exact Factorization Equations
Graeme H. Gossel, Lionel Lacombe, Neepa T. Maitra
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schrödinger equation as two coupled equations, one for the nuclear wavef…