Record #189884

DFG project G:(GEPRIS)192610994

Ab initio description of double and charge transfer excitations: from solvable models to complex systems

Coordinator	Dr. Nicole Helbig
Grant period	2011 - 2018
Funding body	Deutsche Forschungsgemeinschaft
	DFG
Identifier	G:(GEPRIS)192610994

Note: In the endeavor for an ab initio understanding of the electronic structures of complex physical systems, double and charge transfer excitations are both receiving increasing attention due to their possible technological relevance. The former are involved in many ultra-fast processes which are now experimentally accessible while the latter are believed to be essential in explaining complex processes involved in photosynthesis. The challenges to describe double and charge-transfer excitations within a density-functional framework are related since both require a functional which is non-local in space and time. Especially the non-locality in time, i.e. a frequency dependence, is missing from currently available functionals.Within this project we will develop a frequency-dependent density functional which will enable us to describe both double and charge-transfer excitations. Moreover, as an alternative approach we will employ reduced density-matrix functional theory, which has proven to be capable of solving many long-standing problems in density-functional theory. We will provide a stringent derivation of a time dependent version of reduced density-matrix functional theory and derive a functional of the density matrix appropriate for the description of charge-transfer and double excitations. The properties of all functionals will be derived from exact calculations for one and two-dimensional model systems where the interacting Schrödinger equation can be solved without approximations for a small number of particles.

Recent Publications

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Journal Article Theophilou, I. (Corresponding author) ; Lathiotakis, N. N. ; Helbig, N.FZJ*
Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory
Journal of chemical theory and computation 12(6), 2668 - 2678 (2016) [10.1021/acs.jctc.6b00257]2016 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Invited) Helbig, N. (Corresponding author)FZJ*
Local reduced-density-matrix-functional theory: Incorporating static correlation effects into density functional theory
2015Seminar Quantentheorie und Vielteilchensysteme, University of RostockRostock, University of Rostock, Germany, 26 May 20152015-05-26 BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Invited) Helbig, N. (Corresponding author)FZJ*
Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
2015CFEL Seminar, Hamburg, Max Planck Institute for the Structure and Dynamics of Matter, Germany, 27 May 20162016-05-27 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Helbig, N. (Corresponding author)FZJ*
Rabi oscillations in time-dependent density functional theory
201516th International Conference on Density Functional Theory and its Applications, DFT 2015, DebrecenDebrecen, Hungary, 31 Aug 2015 - 4 Sep 20152015-08-312015-09-04 BibTeX | EndNote: XML, Text | RIS

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Record created 2015-04-27, last modified 2024-09-25

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