245 citations · 2.1k across the 36 of their papers we have counts for
9 papers · 1 filter
Continuum Limit of Dendritic Deposition
Daniel Jacobson, Thomas F. Miller
Continuum models are commonly used to study dendritic deposition in fields ranging from nonequilibrium statistical mechanics to battery research. However, the continuum approximati…
Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches
Xuecheng Tao, Philip Shushkov, Thomas F. Miller
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and…
Path-Integral Isomorphic Hamiltonian for Including Nuclear Quantum Effects in Non-adiabatic Dynamics
Xuecheng Tao, Philip Shushkov, Thomas Miller
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic en…
Kinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions
Artur R. Menzeleev, Franziska Bell, Thomas F. Miller
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RP…
Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer
Nandini Ananth, Thomas F. Miller
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative…
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…