Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.

ABSTRACT: While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate non-local electronic structure over timescales on which atoms move. We develop an approach to bridge these fields with a practical interpolation scheme for the correlated many-electron state through the space of atomic configurations, whilst avoiding the exponential complexity of these underlying electronic states. With a small number of accurate correlated wave functions as a training set, we demonstrate provable convergence to near-exact potential energy surfaces for subsequent dynamics with propagation of a valid many-body wave function and inference of its

SUBMITTER: Rath Y 

PROVIDER: S-EPMC11865551 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature