29 citations · 55 across the 6 of their papers we have counts for
6 papers
Probing reaction channels via reinforcement learning
Senwei Liang, Aditya N. Singh, Yuanran Zhu +2
We propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple t…
Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach
Thomas P. Fay, David T. Limmer
We describe a method for simulating exciton dynamics in protein-pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchi…
Renormalization of excitonic properties by polar phonons
Yoonjae Park, David T. Limmer
We employ quasiparticle path integral molecular dynamics to study how the excitonic properties of model semiconductors are altered by electron-phonon coupling. We describe ways wit…
Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point
Amikam Levy, Lyran Kidon, Jakob Bätge +4
In this work, we investigate the characteristics of the electric current in the so-called symmetric Anderson impurity model. We study the nonequilibrium model using two complementa…
Nanoscale heterogeneity at the aqueous electrolyte-electrode interface
David T. Limmer, Adam P. Willard
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system acros…
Comment on "Spontaneous liquid-liquid phase separation of water" by T. Yagasaki, M. Matsumoto and H. Tanaka, Phys. Rev. E 89, 020301 (2014)
David T. Limmer, David Chandler
Yagasaki et al. present results from a molecular dynamics trajectory illustrating coarsening of ice, which they interpret as evidence of transient coexistence between two distinct…