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Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence


Mattiat, J; Luber, Sandra (2019). Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence. Chemical Physics, 527:110464.

Abstract

Linear response theory is reviewed in a propagator formalism to treat linear response and real time (RT) time dependent density functional theory (TDDFT) in a common framework for the calculation of linear response tensors. The importance of an additional term in the definition of the momentum for a description in the velocity representation as well as an origin independent linear magnetic response in the presence of non-local pseudo potentials is discussed. The origin and meaning of the terms 'representation' and 'gauge' are explored and simulations of absorption and electronic circular dichroism spectra using RT-TDDFT are presented. The calculation of the electro-magnetic linear response functions has been implemented into the package CP2K using the gaussian and (augmented) plane wave method.

Abstract

Linear response theory is reviewed in a propagator formalism to treat linear response and real time (RT) time dependent density functional theory (TDDFT) in a common framework for the calculation of linear response tensors. The importance of an additional term in the definition of the momentum for a description in the velocity representation as well as an origin independent linear magnetic response in the presence of non-local pseudo potentials is discussed. The origin and meaning of the terms 'representation' and 'gauge' are explored and simulations of absorption and electronic circular dichroism spectra using RT-TDDFT are presented. The calculation of the electro-magnetic linear response functions has been implemented into the package CP2K using the gaussian and (augmented) plane wave method.

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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
Uncontrolled Keywords:Physical and Theoretical Chemistry, General Physics and Astronomy
Language:English
Date:1 November 2019
Deposited On:07 Feb 2020 13:55
Last Modified:27 Jan 2022 00:52
Publisher:Elsevier
ISSN:0301-0104
OA Status:Green
Publisher DOI:https://doi.org/10.1016/j.chemphys.2019.110464
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting

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