Kemal Atalar

May 2, 2024 | pubs.rsc.org | Kemal Atalar |Yannic Rath |Rachel Crespo-Otero |George Booth

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions 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 wavefunctions through chemical space at mean-field cost.