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Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems


Mališ, Momir; Luber, Sandra (2020). Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems. Journal of Chemical Theory and Computation, 16(7):4071-4086.

Abstract

We present an efficient approach for surface hopping-based nonadiabatic dynamics in the condensed phase. For the systems studied, a restricted Kohn–Sham orbital formulation of the delta self-consistent field (ΔSCF) method was used for efficient calculation of excited electronic states. Time-dependent density functional theory (DFT) is applied to aid excited-state SCF convergence and provide guess electronic state densities. Aside from that the Landau–Zener procedure simplifies the surface hopping between electronic states. By utilizing the combined Gaussian and plane waves approach with periodic boundary conditions the method is easily applicable to full atomistic DFT simulations of condensed-phase systems and was used to study the nonradiative deactivation mechanism of photoexcited diimide in water solution.

Abstract

We present an efficient approach for surface hopping-based nonadiabatic dynamics in the condensed phase. For the systems studied, a restricted Kohn–Sham orbital formulation of the delta self-consistent field (ΔSCF) method was used for efficient calculation of excited electronic states. Time-dependent density functional theory (DFT) is applied to aid excited-state SCF convergence and provide guess electronic state densities. Aside from that the Landau–Zener procedure simplifies the surface hopping between electronic states. By utilizing the combined Gaussian and plane waves approach with periodic boundary conditions the method is easily applicable to full atomistic DFT simulations of condensed-phase systems and was used to study the nonradiative deactivation mechanism of photoexcited diimide in water solution.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Computer Science Applications
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:Physical and Theoretical Chemistry, Computer Science Applications
Language:English
Date:14 July 2020
Deposited On:01 Feb 2021 16:06
Last Modified:27 Jan 2022 05:19
Publisher:American Chemical Society (ACS)
ISSN:1549-9618
OA Status:Green
Publisher DOI:https://doi.org/10.1021/acs.jctc.0c00372

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