749 citations · 3.9k across the 110 of their papers we have counts for
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Charge fluctuations from molecular simulations in the constant-potential ensemble
Laura Scalfi, David T. Limmer, Alessandro Coretti +4
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated a…
Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations
Avishek Das, David T. Limmer
We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control f…
Liquid-Like Interfaces Mediate Structural Phase Transitions in Lead Halide Perovskites
Connor G. Bischak, Minliang Lai, Dylan Lu +11
Microscopic pathways of structural phase transitions are difficult to probe because they occur over multiple, disparate time and length scales. Using nanoscale cathodol…
Heat current fluctuations and anomalous transport in low dimensional carbon lattices
Ushnish Ray, David T. Limmer
Molecular dynamics simulations and nonequilibrium importance sampling are used to study the heat transport of low dimensional carbon lattices. For both carbon nanotubes and graphen…
Simulating conical intersection dynamics in the condensed phase with hybrid quantum master equations
Addison J. Schile, David T. Limmer
We present a framework for simulating relaxation dynamics through a conical intersection of an open quantum system that combines methods to approximate the motion of degrees of fre…
A complete quasiclassical map for the dynamics of interacting fermions
Amikam Levy, Wenjie Dou, Eran Rabani +1
We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relatio…