3 papers
physics.chem-ph2019
Dimension-free path-integral molecular dynamics without preconditioning
Roman Korol, Jorge L. Rosa-Raíces, Nawaf Bou-Rabee +1
Convergence with respect to imaginary-time discretization is an essential part of any path-integral-based calculation. However, an unfortunate property of existing non-precondition…
physics.chem-ph2019
Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics
Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities.…
cond-mat.mes-hall2018
Machine Learning Prediction of DNA Charge Transport
Roman Korol, Dvira Segal
First principle calculations of charge transfer in DNA molecules are computationally expensive given that charge carriers migrate in interaction with intra- and inter-molecular ato…