17 citations · 83 across the 13 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2024
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Kemal Atalar, Yannic Rath, Rachel Crespo-Otero +1
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefu…
physics.chem-ph2024★ 8 cited
Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface
Yannic Rath, George H. Booth
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a s…