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ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems


Mališ, Momir; Luber, Sandra (2021). ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems. Journal of Chemical Theory and Computation, 17(3):1653-1661.

Abstract

An approach combining subsystem density embedding with the variational delta self-consistent field is presented, which extends current capabilities for excited-electronic-state calculations. It was applied on full-atomic nonadiabatic dynamics of a solvated diimide system, demonstrating that comparable accuracy can be achieved for this system for the investigated configuration space and with a shorter simulation time than the computationally more expensive conventional Kohn–Sham density functional theory-based method. This opens a new pragmatic technique for efficient simulation of nonadiabatic processes in the condensed phase, in particular, for liquids.

Abstract

An approach combining subsystem density embedding with the variational delta self-consistent field is presented, which extends current capabilities for excited-electronic-state calculations. It was applied on full-atomic nonadiabatic dynamics of a solvated diimide system, demonstrating that comparable accuracy can be achieved for this system for the investigated configuration space and with a shorter simulation time than the computationally more expensive conventional Kohn–Sham density functional theory-based method. This opens a new pragmatic technique for efficient simulation of nonadiabatic processes in the condensed phase, in particular, for liquids.

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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:9 March 2021
Deposited On:11 Oct 2021 14:18
Last Modified:12 Oct 2021 20:00
Publisher:American Chemical Society (ACS)
ISSN:1549-9618
OA Status:Closed
Publisher DOI:https://doi.org/10.1021/acs.jctc.0c01200
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting

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