Generalization of the Local Diabatization Approach for Propagating Electronic Degrees of Freedom in Nonadiabatic Dynamics

Author:

Shakiba Mohammad1,Akimov Alexey V.1

Affiliation:

1. University at Buffalo, State University of New York

Abstract

Abstract In this Festschrift contribution in honor of Prof. Maurizio Persico, we present a systematic derivation and comprehensive assessment of several integrators for quantum-classical time-dependent Schrodinger (TD-SE) and Liouville (QCLE) equations. We construct a systematic formalism that naturally accounts for trivial state crossing effects and helps solve related phenomena that often pose significant numerical problems in nonadiabatic molecular dynamics simulations. Our derivations generalize and extend the local diabatization approach pioneered by Prof. Persico and co-workers, leading to several new integrators for TD-SE. Further, we extend this formalism to the QCLE integration. We generalize the symmetric splitting integrator proposed by one of us earlier, and demonstrate how it can be applied to integrate both TD-SE and QCLE. We provide detailed discussion of the algorithms and their implementation in the Libra software, and we present their comprehensive assessment with several well-designed model problems.

Publisher

Research Square Platform LLC

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