44 citations · 113 across the 3 of their papers we have counts for
10 papers
Minimizing the time-dependent density functional error in Ehrenfest dynamics
Lionel Lacombe, Neepa T. Maitra
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identica…
Case Studies of the Time-Dependent Potential Energy Surface for Dynamics in Cavities
Phillip Martinez, Bart Rosenzweig, Norah M. Hoffmann +2
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons,…
Effect of Many Modes on Self-Polarization and Photochemical Suppression in Cavities
Norah M. Hoffmann, Lionel Lacombe, Angel Rubio +1
The standard description of cavity-modified molecular reactions typically involves a single (resonant) mode, while in reality the quantum cavity supports a range of photon modes. H…
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…