53 citations · 167 across the 9 of their papers we have counts for
Showing 2020Show all
2 papers · 1 filter
physics.chem-ph2020★ 36 cited
A generalized class of strongly stable and dimension-free T-RPMD integrators
Jorge L. Rosa-Raíces, Jiace Sun, Nawaf Bou-Rabee +1
Recent work shows that strong stability and dimensionality freedom are essential for robust numerical integration of thermostatted ring-polymer molecular dynamics (T-RPMD) and path…
physics.chem-ph2020★ 53 cited
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states
Tamara Husch, Jiace Sun, Lixue Cheng +2
Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. We d…