245 citations · 2.1k across the 36 of their papers we have counts for
9 papers · 1 filter
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…
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning
Lixue Cheng, Nikola B. Kovachki, Matthew Welborn +1
Machine learning (ML) in the representation of molecular-orbital-based (MOB) features has been shown to be an accurate and transferable approach to the prediction of post-Hartree-F…
Energy Conversion via Metal Nanolayers
Mavis D. Boamah, Emilie H. Lozier, Jeongmin Kim +4
Current approaches for electric power generation from nanoscale conducting or semi-conducting layers in contact with moving aqueous droplets are promising as they show efficiencies…
Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature
Philip Shushkov, Thomas F. Miller
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses…
Path-accelerated molecular dynamics: Parallel-in-time integration using path integrals
Jorge L. Rosa-Raíces, Bin Zhang, Thomas F. Miller
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerate…
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.…