Veröffentlichungen "Schelter, Ingo"

2023

Volpert, Sabrina ; Hashemi, Zohreh ; Förster, Johannes ; Marques, Mario R. G. ; Schelter, Ingo ; Kümmel, Stephan ; Leppert, Linn:
Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 19 . - 195102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0139691

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 23 . - 234107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0173776

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 12 . - 124117.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0167972

2022

Trepl, Thomas ; Schelter, Ingo ; Kümmel, Stephan:
Analyzing Excitation-Energy Transfer Based on the Time-Dependent Density Functional Theory in Real Time.
In: Journal of Chemical Theory and Computation. Bd. 18 (2022) Heft 11 . - S. 6577-6587.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.2c00600

2020

Kehrer, Juliana ; Richter, Rian ; Förster, Johannes ; Schelter, Ingo ; Kümmel, Stephan:
Self-interaction correction, electrostatic, and structural influences on time-dependent density functional theory excitations of bacteriochlorophylls from the light-harvesting complex 2.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 14 . - 144114.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0014938

2019

Schelter, Ingo ; Förster, Johannes ; Gardiner, Alastair T. ; Roszak, Aleksander W. ; Cogdell, Richard J. ; Ullmann, G. Matthias ; de Queiroz, Thiago Branquinho ; Kümmel, Stephan:
Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 13 . - 134114.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5116779

Hofmann, Fabian ; Schelter, Ingo ; Kümmel, Stephan:
Efficiently evaluating the Krieger-Li-Iafrate and common-energy-denominator approximations in the frequency-dependent Sternheimer scheme.
In: Physical Review A. Bd. 99 (2019) Heft 2 . - 022507.
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.99.022507

2018

Schelter, Ingo ; Kümmel, Stephan:
Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics.
In: Journal of Chemical Theory and Computation. Bd. 14 (2018) Heft 4 . - S. 1910-1927.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.7b01013

Hofmann, Fabian ; Schelter, Ingo ; Kümmel, Stephan:
Linear response time-dependent density functional theory without unoccupied states : The Kohn-Sham-Sternheimer scheme revisited.
In: The Journal of Chemical Physics. Bd. 149 (2018) Heft 2 . - 024105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5030652

2017

Schelter, Ingo:
Excitation dynamics in molecular systems from efficient grid-based real-time density functional theory.
Bayreuth , 2017 . - 167 S.
( Dissertation, 2017 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)

2016

Dauth, Matthias ; Graus, Martin ; Schelter, Ingo ; Wießner, Michael ; Schöll, Achim ; Reinert, Friedrich ; Kümmel, Stephan:
Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission : The Importance of The Final State.
In: Physical Review Letters. Bd. 117 (2016) Heft 18 . - 183001.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.117.183001