Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

J. A. Bjorgaard, K. A. Velizhanin, S. Tretiak

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

Original languageEnglish
Article number154104
JournalJournal of Chemical Physics
Volume144
Issue number15
DOIs
Publication statusPublished - 21 Apr 2016
Externally publishedYes

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