Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics.

ABSTRACT: Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic/molecular level are critical for the practical understanding and rational design of many important processes in real large/complex systems, where the quantum dynamical behavior of electrons and that of nuclei are coupled. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel approach for nonadiabatic quantum dynamics with independent trajectories. Substantially different from the mainstreams of Ehrenfest-like dynamics and surface hopping methods, the nuclear force in NaF involves the nonadiabatic force arising from the nonadiabatic coupling between different electronic states, in addition to the adiabatic force contributed by a single adiabatic electronic state. NaF is capable of fai

SUBMITTER: Wu B 

PROVIDER: S-EPMC12020003 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature