A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics

• DOI: 10.1021/acs.jpclett.8b02826
• Publication Date: 2018-10-05T03:08:02Z
• Authors: Alexey V. Akimov
• Keywords: Diabatic; Dynamics; Representation; Basis (linear algebra)

The outcomes of nonadiabatic molecular dynamics (NA-MD) calculations are modulated by the parameters entering time-dependent Schrödinger equation (TD-SE). adiabatic states commonly used as basis in which TD-SE is integrated. However, phase inconsistencies such along nuclear trajectories obtained NA-MD simulations may render wave function and other relevant properties ill-behaving, adversely affecting dynamics. This work illustrates consequence state Ehrenfest A simple phase-correction approach proposed demonstrated to alter make it consistent with reference done phase-consistent diabatic representation.