Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection

Abstract

We present a new interpretation of the decoherence correction in surface hopping by examining the inconsistency of the traditional time-dependent Schrödinger equation and propose an elegant decoherence correction algorithm to deal with wave packet branching. In contrast to the widely used approaches based on decoherence rates, our branching corrected surface hopping (BCSH) resets the wavefunction directly after wave packet branching is identified through prediction of trajectory reflection. The appealing simplicity and reliability of BCSH are demonstrated in a series of widely studied one-dimensional and two-dimensional scattering models using exact quantum solutions and existing surface hopping approaches as references. The BCSH approach exhibits a high performance in all investigated systems, showing good potential for applications in general nonadiabatic dynamics simulations.