245 citations · 2.1k across the 36 of their papers we have counts for
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Exact quantum statistics for electronically nonadiabatic systems using continuous path variables
Nandini Ananth, Thomas F. Miller
We derive an exact, continuous-variable path integral (PI) representation of the canonical partition function for electronically nonadiabatic systems. Utilizing the Stock-Thoss (ST…
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
Artur R. Menzeleev, Nandini Ananth, Thomas F. Miller
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical i…
Embedded density functional theory for covalently bonded and strongly interacting subsystems
Jason D. Goodpaster, Taylor A. Barnes, Thomas F. Miller
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exa…