3 papers
physics.chem-ph2026
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics
Valerii Andreichev, Jindra Dušek, Markus Meuwly +1
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning appro…
physics.chem-ph2025
Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling
Jindra Dušek, Joseph E. Lawrence, Jeremy O. Richardson
In this paper, we derive a perturbatively-corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by u…
physics.chem-ph2023
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
Joseph E. Lawrence, Jindrich Dusek, Jeremy O. Richardson
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in t…