ERef Bayreuth

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Institutionen der Universität Bayreuth
Lehrstuhl Theoretische Physik IV - Univ.-Prof. Dr. Stephan Kümmel

Universität Bayreuth (61101)
- Fakultäten (57439)
  - Fakultät für Mathematik, Physik und Informatik (9196)
    - Physikalisches Institut (4023)
      - Lehrstuhl Theoretische Physik IV (154)
        Lehrstuhl Theoretische Physik IV - Univ.-Prof. Dr. Stephan Kümmel (136)

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Anzahl der Einträge auf dieser Ebene: 136.

2025

Lebeda, Timo:
Construction Principles for Semilocal Density Functionals with Balanced Nonlocality.
Bayreuth , 2025 . - 173 S.
( Dissertation, 2025 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
DOI: https://doi.org/10.15495/EPub_UBT_00008201

Kaiser, Alexander ; Kümmel, Stephan:
Accurate electron densities from quantum Monte Carlo calculations using real-space grids.
In: The Journal of Chemical Physics. Bd. 162 (2025) . - 134108.
DOI: https://doi.org/10.1063/5.0250838

Javaid Akram, Sahar ; Meißner, Sophie ; Kümmel, Stephan:
Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films.
In: Advanced Functional Materials. (2025) . - 2419236.
DOI: https://doi.org/10.1002/adfm.202419236

Brütting, Moritz:
Electronic Properties of Light-Harvesting Systems : The Reaction Center of Heliobacteria and Hybrid Functionals with Local Range Separation.
Bayreuth , 2025 . - 259 S.
( Dissertation, 2025 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
DOI: https://doi.org/10.15495/EPub_UBT_00008471

Lebeda, Timo ; Kümmel, Stephan:
Meta-GGA that describes weak interactions in addition to bond energies and band gaps.
In: Physical Review B. Bd. 111 (2025) Heft 15 . - 155133.
DOI: https://doi.org/10.1103/PhysRevB.111.155133

2024

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
Balancing the Contributions to the Gradient Expansion : Accurate Binding and Band Gaps with a Nonempirical Meta-GGA.
In: Physical Review Letters. Bd. 133 (2024) Heft 13 . - 136402.
DOI: https://doi.org/10.1103/PhysRevLett.133.136402

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Combining Local Range Separation and Local Hybrids : A Step in the Quest for Obtaining Good Energies and Eigenvalues from One Functional.
In: The Journal of Physical Chemistry A. Bd. 128 (2024) Heft 26 . - S. 5212-5223.
DOI: https://doi.org/10.1021/acs.jpca.4c02787

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation.
In: The Journal of Chemical Physics. Bd. 160 (2024) Heft 18 . - 181101.
DOI: https://doi.org/10.1063/5.0204379

2023

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.
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.
DOI: https://doi.org/10.1063/5.0167972

Lebeda, Timo ; Aschebrock, Thilo ; Sun, Jianwei ; Leppert, Linn ; Kümmel, Stephan:
Right band gaps for the right reason at low computational cost with a meta-GGA.
In: Physical Review Materials. Bd. 7 (2023) Heft 9 . - 093803.
DOI: https://doi.org/10.1103/PhysRevMaterials.7.093803

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.
DOI: https://doi.org/10.1021/acs.jctc.2c00600

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation.
In: Physical Review Research. Bd. 4 (2022) Heft 2 . - 023061.
DOI: https://doi.org/10.1103/PhysRevResearch.4.023061

Hammon, Sebastian:
Photophysics and Electronic Structure of Molecular Catalysts and Chromophores.
Bayreuth , 2022 . - X, 213 S.
( Dissertation, 2022 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
DOI: https://doi.org/10.15495/EPub_UBT_00006586

2021

Hammon, Sebastian ; Klarner, Mara ; Hörner, Gerald ; Weber, Birgit ; Friedrich, Martin ; Senker, Jürgen ; Kempe, Rhett ; Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Combining Metal Nanoparticles with an Ir(III) Photosensitizer.
In: The Journal of Physical Chemistry C. Bd. 125 (2021) Heft 46 . - S. 25765-25773.
DOI: https://doi.org/10.1021/acs.jpcc.1c05756

Brütting, Moritz ; Förster, Johannes ; Kümmel, Stephan:
Investigating Primary Charge Separation in the Reaction Center of Heliobacterium modesticaldum.
In: The Journal of Physical Chemistry B. Bd. 125 (2021) Heft 14 . - S. 3468-3475.
DOI: https://doi.org/10.1021/acs.jpcb.0c10283

Hammon, Sebastian ; Leppert, Linn ; Kümmel, Stephan:
Magnetic moment quenching in small Pd clusters in solution.
In: The European Physical Journal D. Bd. 75 (2021) Heft 12 . - 309.
DOI: https://doi.org/10.1140/epjd/s10053-021-00322-1

2020

Hofmann, Fabian:
The Sternheimer Approach to Linear Response Time-Dependent Density Functional Theory.
Bayreuth , 2020 . - X,123 S.
( Dissertation, 2020 , Universität Bayreuth, Fakultät für Mathematik, Physik und Informatik)
DOI: https://doi.org/10.15495/EPub_UBT_00005188

Hofmann, Fabian ; Kümmel, Stephan:
Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 11 . - 114106.
DOI: https://doi.org/10.1063/5.0023657

Kronik, Leeor ; Kümmel, Stephan:
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential : three related yet inequivalent properties of the exact density functional.
In: Physical Chemistry Chemical Physics. Bd. 22 (2020) Heft 29 . - S. 16467-16481.
DOI: https://doi.org/10.1039/D0CP02564J

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.
DOI: https://doi.org/10.1063/5.0014938

Klarner, Mara ; Hammon, Sebastian ; Feulner, Sebastian ; Kümmel, Stephan ; Kador, Lothar ; Kempe, Rhett:
Visible Light-driven Dehydrogenation of Benzylamine under Liberation of H2.
In: ChemCatChem. Bd. 12 (2020) Heft 18 . - S. 4593-4599.
DOI: https://doi.org/10.1002/cctc.202000329

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.
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.
DOI: https://doi.org/10.1103/PhysRevA.99.022507

Aschebrock, Thilo ; Kümmel, Stephan:
Exploring local range separation : The role of spin scaling and one-electron self-interaction.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 15 . - 154108.
DOI: https://doi.org/10.1063/1.5121731

Tilgner, Dominic ; Klarner, Mara ; Hammon, Sebastian ; Friedrich, Martin ; Verch, Andreas ; de Jonge, Niels ; Kümmel, Stephan ; Kempe, Rhett:
H₂-Generation from Alcohols by the MOF-Based Noble Metal-Free Photocatalyst Ni/CdS/TiO₂@MIL-101.
In: Australian Journal of Chemistry. Bd. 72 (2019) Heft 10 . - S. 842-847.
DOI: https://doi.org/10.1071/CH19255

Aschebrock, Thilo ; Kümmel, Stephan:
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation.
In: Physical Review Research. Bd. 1 (2019) Heft 3 . - 033082.
DOI: https://doi.org/10.1103/PhysRevResearch.1.033082

Aschebrock, Thilo:
Ultranonlocality in Density Functional Theory.
Bayreuth , 2019 . - x, 153 S.
( Dissertation, 2019 , Universität Bayreuth, Fakultät für Mathematik, Physik und Informatik)
DOI: https://doi.org/10.15495/EPub_UBT_00004561

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.
DOI: https://doi.org/10.1021/acs.jctc.7b01013

Kronik, Leeor ; Kümmel, Stephan:
Dielectric Screening Meets Optimally Tuned Density Functionals.
In: Advanced Materials. Bd. 30 (2018) Heft 41 . - 1706560.
DOI: https://doi.org/10.1002/adma.201706560

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.
DOI: https://doi.org/10.1063/1.5030652

Garhammer, Julian ; Hofmann, Fabian ; Armiento, Rickard ; Kümmel, Stephan:
On the challenge to improve the density response with unusual gradient approximations.
In: The European Physical Journal B. Bd. 91 (2018) Heft 7 . - 159.
DOI: https://doi.org/10.1140/epjb/e2018-90119-4

Kaiser, Alexander ; Kümmel, Stephan:
Revealing the field-counteracting term in the exact Kohn-Sham correlation potential.
In: Physical Review A. Bd. 98 (2018) Heft 5 . - 052505.
DOI: https://doi.org/10.1103/PhysRevA.98.052505

2017

Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Challenges for semilocal density functionals with asymptotically nonvanishing potentials.
In: Physical Review B. Bd. 96 (2017) Heft 7 . - 075140.
DOI: https://doi.org/10.1103/PhysRevB.96.075140

Kümmel, Stephan:
Charge-Transfer Excitations : A Challenge for Time-Dependent Density Functional Theory That Has Been Met.
In: Advanced Energy Materials. Bd. 7 (2017) Heft 16 . - 1700440.
DOI: https://doi.org/10.1002/aenm.201700440

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)

Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Orbital nodal surfaces : Topological challenges for density functionals.
In: Physical Review B. Bd. 95 (2017) Heft 24 . - 245118.
DOI: https://doi.org/10.1103/PhysRevB.95.245118

2016

Dauth, Matthias:
Predicting photoemission : From the single-particle interpretation to the many-electron picture.
Bayreuth , 2016 . - X, 220 S.
( Dissertation, 2016 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)

Schmidt, Tobias:
Constraint-Guided Construction of Exchange-Correlation Approximations in Density-Functional Theory.
Bayreuth , 2016 . - IX, 190 S.
( Dissertation, 2016 , Universität Bayreuth, Fakultät für Mathematik, Physik und Informatik)

Graus, Martin ; Grimm, Manuel ; Metzger, Christian ; Dauth, Matthias ; Tusche, Christian ; Kirschner, J. ; Kümmel, Stephan ; Schöll, Achim ; Reinert, Friedrich:
Electron-Vibration Coupling in Molecular Materials : Assignment of Vibronic Modes from Photoelectron Momentum Mapping.
In: Physical Review Letters. Bd. 116 (2016) Heft 14 . - 147601.
DOI: https://doi.org/10.1103/PhysRevLett.116.147601

Raithel, Dominic ; Baderschneider, Sebastian ; de Queiroz, Thiago B. ; Lohwasser, Ruth H. ; Köhler, Jürgen ; Thelakkat, Mukundan ; Kümmel, Stephan ; Hildner, Richard:
Emitting Species of Poly(3-hexylthiophene): From Single, Isolated Chains to Bulk.
In: Macromolecules. Bd. 49 (2016) Heft 24 . - S. 9553-9560.
DOI: https://doi.org/10.1021/acs.macromol.6b02077

Schmidt, Tobias ; Kümmel, Stephan:
The Influence of One-Electron Self-Interaction on d-Electrons.
In: Computation. Bd. 4 (2016) Heft 3 . - 33.
DOI: https://doi.org/10.3390/computation4030033

Schmidt, Tobias ; Albuquerque, Rodrigo Q. ; Kempe, Rhett ; Kümmel, Stephan:
Investigating the electronic structure of a supported metal nanoparticle : Pd in SiCN.
In: Physical Chemistry Chemical Physics. Bd. 18 (2016) Heft 46 . - S. 31966-31972.
DOI: https://doi.org/10.1039/C6CP06520A

Schaffhauser, Philipp:
Ladungstransport in molekularen Systemen und Visualisierung molekularer Strukturen.
Bayreuth , 2016 . - XII, 163 S.
( Dissertation, 2016 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)

Schmidt, Tobias ; Kümmel, Stephan:
One- and many-electron self-interaction error in local and global hybrid functionals.
In: Physical Review B. Bd. 93 (2016) Heft 16 . - 165120.
DOI: https://doi.org/10.1103/PhysRevB.93.165120

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.
DOI: https://doi.org/10.1103/PhysRevLett.117.183001

Dauth, Matthias ; Caruso, Fabio ; Kümmel, Stephan ; Rinke, Patrick:
Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions.
In: Physical Review B. Bd. 93 (2016) Heft 12 . - 121115(R).
DOI: https://doi.org/10.1103/PhysRevB.93.121115

Dauth, Matthias ; Kümmel, Stephan:
Predicting photoemission intensities and angular distributions with real-time density-functional theory.
In: Physical Review A. Bd. 93 (2016) Heft 2 . - 022502.
DOI: https://doi.org/10.1103/PhysRevA.93.022502

Schaffhauser, Philipp ; Kümmel, Stephan:
Simulating atomic force microscope images with density functional theory : The role of nonclassical contributions to the force.
In: Physical Review B. Bd. 94 (2016) Heft 3 . - 035426.
DOI: https://doi.org/10.1103/PhysRevB.94.035426

Schaffhauser, Philipp ; Kümmel, Stephan:
Using time-dependent density functional theory in real time for calculating electronic transport.
In: Physical Review B. Bd. 93 (2016) Heft 3 . - 035115.
DOI: https://doi.org/10.1103/PhysRevB.93.035115

2015

Kraisler, Eli ; Schmidt, Tobias ; Kümmel, Stephan ; Kronik, Leeor:
Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.
In: The Journal of Chemical Physics. Bd. 143 (2015) Heft 10 . - 104105.
DOI: https://doi.org/10.1063/1.4930119

Niedzialek, Dorota ; Duchemin, Ivan ; Branquinho de Queiroz, Thiago ; Osella, Silvio ; Rao, Akshay ; Friend, Richard ; Blase, Xavier ; Kümmel, Stephan ; Beljonne, David:
First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes : Influence of Excess Energy.
In: Advanced Functional Materials. Bd. 25 (2015) Heft 13 . - S. 1972-1984.
DOI: https://doi.org/10.1002/adfm.201402682

Leppert, Linn ; Kempe, Rhett ; Kümmel, Stephan:
Hydrogen binding energies and electronic structure of Ni–Pd particles : a clue to their special catalytic properties.
In: Physical Chemistry Chemical Physics. Bd. 17 (2015) Heft 39 . - S. 26140-26148.
DOI: https://doi.org/10.1039/C5CP04174K

Vlček, Vojtěch ; Steinle-Neumann, Gerd ; Leppert, Linn ; Armiento, Rickard ; Kümmel, Stephan:
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional.
In: Physical Review B. Bd. 91 (2015) Heft 3 . - 035107.
DOI: https://doi.org/10.1103/PhysRevB.91.035107

Kümmel, Stephan:
Self-Interaction Correction as a Kohn–Sham Scheme in Ground-State and Time-Dependent Density Functional Theory.
In: Arimondo, Ennio ; Lin, Chun C. ; Yelin, Susanne F. (Hrsg.): Advances In Atomic, Molecular, and Optical Physics. Volume 64. - London : Academic Press, 2015 . - S. 143-151
DOI: https://doi.org/10.1016/bs.aamop.2015.06.006

Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Tuned range separated hybrid functionals for solvated low bandgap oligomers.
In: The Journal of Chemical Physics. Bd. 143 (2015) Heft 3 . - 034101.
DOI: https://doi.org/10.1063/1.4926468

Cherepanov, Pavel ; Melnyk, Inga ; Skorb, Ekaterina V. ; Fratzl, P. ; Zolotoyabko, E. ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid ; Avadhut, Yamini S. ; Senker, Jürgen ; Leppert, Linn ; Kümmel, Stephan ; Andreeva, Daria V.:
The use of ultrasonic cavitation for near-surface structuring of robust and low-cost AlNi catalysts for hydrogen production.
In: Green Chemistry. Bd. 17 (2015) Heft 5 . - S. 2745-2749.
DOI: https://doi.org/10.1039/c5gc00047e

2014

Dauth, Matthias ; Wießner, Michael ; Feyer, V. ; Schöll, Achim ; Puschnig, P. ; Reinert, F. ; Kümmel, Stephan:
Angle resolved photoemission from organic semiconductors : orbital imaging beyond the molecular orbital interpretation.
In: New Journal of Physics. Bd. 16 (2014) . - 103005.
DOI: https://doi.org/10.1088/1367-2630/16/10/103005

Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder : Exploring range-separation tuning.
In: The Journal of Chemical Physics. Bd. 141 (2014) Heft 8 . - 084303.
DOI: https://doi.org/10.1063/1.4892937

Mundt, Michael ; Kümmel, Stephan:
Erratum: Optimized effective potential in real time : Problems and prospects in time-dependent density-functional theory [Phys. Rev. A 74, 022511 (2006)].
In: Physical Review A. Bd. 90 (2014) Heft 5 . - 059904.
DOI: https://doi.org/10.1103/PhysRevA.90.059904

Thiele, M. ; Kümmel, Stephan:
Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory.
In: Physical Review Letters. Bd. 112 (2014) Heft 8 . - 083001.
DOI: https://doi.org/10.1103/PhysRevLett.112.083001

Kronik, Leeor ; Kümmel, Stephan:
Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory.
In: Di Valentin, Cristiana ; Botti, Silvana ; Cococcioni, Matteo (Hrsg.): First Principles Approaches to Spectroscopic Properties of Complex Materials. - Berlin : Springer, 2014 . - S. 137-191 . - (Topics in Current Chemistry ; 347 )
DOI: https://doi.org/10.1007/128_2013_522

Schwarz, Christian ; Milan, Felix ; Hahn, Tobias ; Reichenberger, Markus ; Kümmel, Stephan ; Köhler, Anna:
Ground State Bleaching at Donor–Acceptor Interfaces.
In: Advanced Functional Materials. Bd. 24 (2014) Heft 41 . - S. 6439-6448.
DOI: https://doi.org/10.1002/adfm.201400297

Schmidt, Tobias ; Kraisler, Eli ; Kronik, Leeor ; Kümmel, Stephan:
One-electron self-interaction and the asymptotics of the Kohn–Sham potential : an impaired relation.
In: Physical Chemistry Chemical Physics. Bd. 16 (2014) Heft 28 . - S. 14357-14367.
DOI: https://doi.org/10.1039/C3CP55433C

Egger, David A. ; Weissman, Shira ; Refaely-Abramson, Sivan ; Sharifzadeh, Sahar ; Dauth, Matthias ; Baer, Roi ; Kümmel, Stephan ; Neaton, Jeffrey B. ; Zojer, Egbert ; Kronik, Leeor:
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.
In: Journal of Chemical Theory and Computation. Bd. 10 (2014) Heft 5 . - S. 1934-1952.
DOI: https://doi.org/10.1021/ct400956h

Schmidt, Tobias ; Kraisler, Eli ; Makmal, Adi ; Kronik, Leeor ; Kümmel, Stephan:
A self-interaction-free local hybrid functional : Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.
In: The Journal of Chemical Physics. Bd. 140 (2014) Heft 18 . - 18A510.
DOI: https://doi.org/10.1063/1.4865942

2013

Zamudio-Bayer, V. ; Leppert, Linn ; Hirsch, K. ; Langenberg, A. ; Rittmann, J. ; Kossick, M. ; Vogel, M. ; Richter, R. ; Terasaki, A. ; Möller, T. ; v. Issendorff, B. ; Kümmel, Stephan ; Lau, J. T.:
Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters.
In: Physical Review B. Bd. 88 (2013) Heft 11 . - 115425.
DOI: https://doi.org/10.1103/PhysRevB.88.115425

Karolewski, Andreas:
Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory.
Bayreuth , 2013
( Dissertation, 2013 , Universität Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)

Hofmann-Mees, Dirk ; Appel, H. ; Di Ventra, M. ; Kümmel, Stephan:
Determining Excitation-Energy Transfer Times and Mechanisms from Stochastic Time-Dependent Density Functional Theory.
In: The Journal of Physical Chemistry B. Bd. 117 (2013) Heft 46 . - S. 14408-14419.
DOI: https://doi.org/10.1021/jp404982d

Karolewski, Andreas ; Armiento, Rickard ; Kümmel, Stephan:
Electronic excitations and the Becke-Johnson potential : The need for and the problem of transforming model potentials to functional derivatives.
In: Physical Review A. Bd. 88 (2013) Heft 5 . - 052519.
DOI: https://doi.org/10.1103/PhysRevA.88.052519

Leppert, Linn ; Albuquerque, Rodrigo Q. ; Foster, A. S. ; Kümmel, Stephan:
Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt.
In: The Journal of Physical Chemistry C. Bd. 117 (2013) Heft 33 . - S. 17268-17273.
DOI: https://doi.org/10.1021/jp404341v

Karolewski, Andreas ; Neubig, Anne ; Thelakkat, Mukundan ; Kümmel, Stephan:
Optical absorption in donor–acceptor polymers : alternating vs. random.
In: Physical Chemistry Chemical Physics. Bd. 15 (2013) Heft 46 . - S. 20016-20025.
DOI: https://doi.org/10.1039/C3CP52739E

Armiento, Rickard ; Kümmel, Stephan:
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory.
In: Physical Review Letters. Bd. 111 (2013) Heft 3 . - 036402.
DOI: https://doi.org/10.1103/PhysRevLett.111.036402

Bernet, Andreas ; Behr, Marina ; Albuquerque, Rodrigo Q. ; Schmidt, Marko ; Senker, Jürgen ; Schmidt, Hans-Werner:
Supramolecular Chromaticity and Thermoresponsive Hydrogels : A Self-Assembly Study on Maleamic Acid-Based Amphiphiles.
In: Sadowski, Gabriele (Hrsg.): Intelligent hydrogels. - Cham : Springer, 2013 . - S. 1-13 . - (Progress in Colloid and Polymer Science ; 140 )
DOI: https://doi.org/10.1007/978-3-319-01683-2_1

Gräf, Katja ; Körzdörfer, Thomas ; Kümmel, Stephan ; Thelakkat, Mukundan:
Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption.
In: New Journal of Chemistry. Bd. 37 (2013) Heft 5 . - S. 1417-1426.
DOI: https://doi.org/10.1039/C3NJ00157A

Karolewski, Andreas ; Kronik, Leeor ; Kümmel, Stephan:
Using optimally tuned range separated hybrid functionals in ground-state calculations : Consequences and caveats.
In: The Journal of Chemical Physics. Bd. 138 (2013) Heft 20 . - 204115.
DOI: https://doi.org/10.1063/1.4807325

2012

Kaiser, Julian ; Leppert, Linn ; Welz, Hannes ; Polzer, Frank ; Wunder, Stefanie ; Wanderka, Nelia ; Albrecht, Martin ; Lunkenbein, Thomas ; Breu, Josef ; Kümmel, Stephan ; Lu, Yan ; Ballauff, Matthias:
Catalytic activity of nanoalloys from gold and palladium.
In: Physical Chemistry Chemical Physics. Bd. 14 (2012) Heft 18 . - S. 6487-6495.
DOI: https://doi.org/10.1039/C2CP23974D

Bernet, Andreas ; Albuquerque, Rodrigo Q. ; Behr, Marina ; Hoffmann, Sebastian T. ; Schmidt, Hans-Werner:
Formation of a supramolecular chromophore : a spectroscopic and theoretical study.
In: Soft Matter. Bd. 8 (2012) Heft 1 . - S. 66-69.
DOI: https://doi.org/10.1039/c1sm06789c

Leppert, Linn ; Albuquerque, Rodrigo Q. ; Kümmel, Stephan:
Gold-platinum alloys and Vegard's law on the nanoscale.
In: Physical Review B. Bd. 86 (2012) Heft 24 . - 241403(R).
DOI: https://doi.org/10.1103/PhysRevB.86.241403

Hofmann, D. ; Kümmel, Stephan:
Integer particle preference during charge transfer in Kohn-Sham theory.
In: Physical Review B. Bd. 86 (2012) Heft 20 . - 201109(R).
DOI: https://doi.org/10.1103/PhysRevB.86.201109

Hofmann, D. ; Körzdörfer, T. ; Kümmel, Stephan:
Kohn-Sham Self-Interaction Correction in Real Time.
In: Physical Review Letters. Bd. 108 (2012) Heft 14 . - 146401.
DOI: https://doi.org/10.1103/PhysRevLett.108.146401

Hermannsdörfer, Justus ; Friedrich, Martin ; Miyajima, Nobuyoshi ; Albuquerque, Rodrigo Q. ; Kümmel, Stephan ; Kempe, Rhett:
Ni/Pd@MIL-101: synergistic catalysis with cavity-conform Ni/Pd nanoparticles.
In: Angewandte Chemie International Edition. Bd. 51 (2012) Heft 46 . - S. 11473-11477.
DOI: https://doi.org/10.1002/anie.201205078

Kümmel, Stephan:
Orbital Functionals.
In: Marques, Miguel A. L. ; Maitra, Neepa T. ; Nogueira, Fernando M. S. ; Gross, Eberhard K. U. ; Rubio, Angel (Hrsg.): Fundamentals of Time-Dependent Density Functional Theory. - Berlin : Springer, 2012 . - S. 125-138 . - (Lecture Notes in Physics ; 837 )
DOI: https://doi.org/10.1007/978-3-642-23518-4

Hofmann, D. ; Kümmel, Stephan:
Self-interaction correction in a real-time Kohn-Sham scheme : Access to difficult excitations in time-dependent density functional theory.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 6 . - 064117.
DOI: https://doi.org/10.1063/1.4742763

Körzdörfer, T. ; Kümmel, Stephan:
Self-Interaction Correction in the Kohn-Sham Framework.
In: Roy, Amlan K. (Hrsg.): Theoretical and computational developments in modern density functional theory. - New York : Nova Science Publishers, 2012 . - S. 211-222

Hofmann, D. ; Klüpfel, S. ; Klüpfel, P. ; Kümmel, Stephan:
Using complex degrees of freedom in the Kohn-Sham self-interaction correction.
In: Physical Review A. Bd. 85 (2012) Heft 6 . - 062514.
DOI: https://doi.org/10.1103/PhysRevA.85.062514

2011

Rissner, Ferdinand ; Egger, David A. ; Natan, Amir ; Körzdörfer, Thomas ; Kümmel, Stephan ; Kronik, Leeor ; Zojer, Egbert:
Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units.
In: Journal of the American Chemical Society. Bd. 133 (2011) Heft 46 . - S. 18634-18645.
DOI: https://doi.org/10.1021/ja203579c

Karolewski, A. ; Stein, T. ; Baer, Roi ; Kümmel, Stephan:
Communication : Tailoring the optical gap in light-harvesting molecules.
In: The Journal of Chemical Physics. Bd. 134 (2011) Heft 15 . - 151101.
DOI: https://doi.org/10.1063/1.3581788

Makmal, Adi ; Kümmel, Stephan ; Kronik, Leeor:
Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential : The case of LiF.
In: Physical Review A. Bd. 83 (2011) Heft 6 . - 062512.
DOI: https://doi.org/10.1103/PhysRevA.83.062512

Leppert, Linn ; Kümmel, Stephan:
The Electronic Structure of Gold−Platinum Nanoparticles : Collecting Clues for Why They Are Special.
In: The Journal of Physical Chemistry C. Bd. 115 (2011) Heft 14 . - S. 6694-6702.
DOI: https://doi.org/10.1021/jp112224t

Dauth, Matthias ; Körzdörfer, T. ; Kümmel, Stephan ; Ziroff, J. ; Wießner, Michael ; Schöll, Achim ; Reinert, F. ; Arita, M. ; Shimada, K.:
Orbital Density Reconstruction for Molecules.
In: Physical Review Letters. Bd. 107 (2011) Heft 19 . - 193002.
DOI: https://doi.org/10.1103/PhysRevLett.107.193002

2010

Hofmann, D. ; Körzdörfer, T. ; Kümmel, Stephan:
Energy transfer and Förster’s dipole coupling approximation investigated in a real-time Kohn-Sham scheme.
In: Physical Review A. Bd. 82 (2010) Heft 1 . - 012509.
DOI: https://doi.org/10.1103/PhysRevA.82.012509

Körzdörfer, T. ; Kümmel, Stephan ; Marom, Noa ; Kronik, L.:
Erratum to "When to trust photoelectron spectra from Kohn-Sham eigenvalues : The case of organic semiconductors" [Phys. Rev. B 79, 201205 (2009)].
In: Physical Review B. Bd. 82 (2010) Heft 12 . - 129903.
DOI: https://doi.org/10.1103/PhysRevB.82.129903

Körzdörfer, T. ; Kümmel, Stephan:
Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals.
In: Physical Review B. Bd. 82 (2010) Heft 15 . - 155206.
DOI: https://doi.org/10.1103/PhysRevB.82.155206

2009

Makmal, Adi ; Armiento, Rickard ; Engel, Eberhard ; Kronik, Leeor ; Kümmel, Stephan:
Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps.
In: Physical Review B. Bd. 80 (2009) Heft 16 . - 161204(R).
DOI: https://doi.org/10.1103/PhysRevB.80.161204

Körzdörfer, Thomas ; Tretiak, S. ; Kümmel, Stephan:
Fluorescence quenching in an organic donor-acceptor dyad : A first principles study.
In: The Journal of Chemical Physics. Bd. 131 (2009) Heft 3 . - 034310.
DOI: https://doi.org/10.1063/1.3160666

Makmal, Adi ; Kümmel, Stephan ; Kronik, Leeor:
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules.
In: Journal of Chemical Theory and Computation. Bd. 5 (2009) Heft 7 . - S. 1731-1740.
DOI: https://doi.org/10.1021/ct800485v

Thiele, M. ; Kümmel, Stephan:
Hydrodynamic perspective on memory in time-dependent density-functional theory.
In: Physical Review A. Bd. 79 (2009) Heft 5 . - 052503.
DOI: https://doi.org/10.1103/PhysRevA.79.052503

Thiele, Mark ; Kümmel, Stephan:
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time.
In: Physical Chemistry Chemical Physics. Bd. 11 (2009) Heft 22 . - S. 4631-4639.
DOI: https://doi.org/10.1039/B902567G

Karolewski, Andreas ; Armiento, Rickard ; Kümmel, Stephan:
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional.
In: Journal of Chemical Theory and Computation. Bd. 5 (2009) Heft 4 . - S. 712-718.
DOI: https://doi.org/10.1021/ct8005198

Thiele, M. ; Kümmel, Stephan:
Reconstructing the adiabatic exchange-correlation kernel of time-dependent density-functional theory.
In: Physical Review A. Bd. 80 (2009) Heft 1 . - 012514.
DOI: https://doi.org/10.1103/PhysRevA.80.012514

Körzdörfer, T. ; Kümmel, Stephan ; Marom, Noa ; Kronik, L.:
When to trust photoelectron spectra from Kohn-Sham eigenvalues : The case of organic semiconductors.
In: Physical Review B. Bd. 79 (2009) Heft 20 . - 201205(R).
DOI: https://doi.org/10.1103/PhysRevB.79.201205

2008

Thiele, M. ; Gross, E. K. U. ; Kümmel, Stephan:
Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory.
In: Physical Review Letters. Bd. 100 (2008) Heft 15 . - 153004.
DOI: https://doi.org/10.1103/PhysRevLett.100.153004

Armiento, Rickard ; Kümmel, Stephan ; Körzdörfer, Thomas:
Electrical response of molecular chains in density functional theory : Ultranonlocal response from a semilocal functional.
In: Physical Review B. Bd. 77 (2008) Heft 16 . - 165106.
DOI: https://doi.org/10.1103/PhysRevB.77.165106

Körzdörfer, T. ; Mundt, M. ; Kümmel, Stephan:
Electrical Response of Molecular Systems : The Power of Self-Interaction Corrected Kohn-Sham Theory.
In: Physical Review Letters. Bd. 100 (2008) Heft 13 . - 133004.
DOI: https://doi.org/10.1103/PhysRevLett.100.133004

Tao, Jianmin ; Perdew, John P. ; Almeida, Luís Miguel ; Fiolhais, Carlos ; Kümmel, Stephan:
Nonempirical density functionals investigated for jellium : Spin-polarized surfaces, spherical clusters, and bulk linear response.
In: Physical Review B. Bd. 77 (2008) Heft 24 . - 245107.
DOI: https://doi.org/10.1103/PhysRevB.77.245107

Kümmel, Stephan ; Kronik, Leeor:
Orbital-dependent density functionals : Theory and applications.
In: Reviews of Modern Physics. Bd. 80 (2008) Heft 1 . - S. 3-60.
DOI: https://doi.org/10.1103/RevModPhys.80.3

Körzdörfer, Thomas ; Kümmel, Stephan ; Mundt, M.:
Self-interaction correction and the optimized effective potential.
In: The Journal of Chemical Physics. Bd. 129 (2008) Heft 1 . - 014110.
DOI: https://doi.org/10.1063/1.2944272

de Wijn, A. S. ; Lein, M. ; Kümmel, Stephan:
Strong-field ionization in time-dependent density functional theory.
In: EPL. Bd. 84 (2008) Heft 4 . - 43001.
DOI: https://doi.org/10.1209/0295-5075/84/43001

2007

de Wijn, Astrid S. ; Kümmel, Stephan ; Lein, Manfred:
Numerical aspects of real-space approaches to strong-field electron dynamics.
In: Journal of Computational Physics. Bd. 226 (2007) Heft 1 . - S. 89-103.
DOI: https://doi.org/10.1016/j.jcp.2007.03.022

Mundt, Michael ; Kümmel, Stephan:
Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real time.
In: Physical Review B. Bd. 76 (2007) Heft 3 . - 035413.
DOI: https://doi.org/10.1103/PhysRevB.76.035413

Perdew, John P. ; Tao, Jianmin ; Kümmel, Stephan:
Uniform Density Limit of Exchange-Correlation Energy Functionals.
In: Wilson, Angela K. ; Peterson, Kirk A. (Hrsg.): Electron Correlation Methodology. - Washington : American Chemical Society, 2007 . - S. 13-25 . - (ACS Symposium Series ; 958 )
DOI: https://doi.org/10.1021/bk-2007-0958.ch002

Mundt, Michael ; Kümmel, Stephan ; van Leeuwen, Robert ; Reinhard, Paul-Gerhard:
Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation.
In: Physical Review A. Bd. 75 (2007) Heft 5 . - 050501(R).
DOI: https://doi.org/10.1103/PhysRevA.75.050501

2006

Kümmel, Stephan ; Kronik, Leeor:
Hyperpolarizabilities of molecular chains : A real-space approach.
In: Computational Materials Science. Bd. 35 (2006) Heft 3 . - S. 321-326.
DOI: https://doi.org/10.1016/j.commatsci.2004.09.057

Mundt, Michael ; Kümmel, Stephan:
Optimized effective potential in real time : Problems and prospects in time-dependent density-functional theory.
In: Physical Review A. Bd. 74 (2006) Heft 2 . - 022511.
DOI: https://doi.org/10.1103/PhysRevA.74.022511

Mundt, Michael ; Kümmel, Stephan ; Huber, Bernd ; Moseler, Michael:
Photoelectron spectra of sodium clusters : The problem of interpreting Kohn-Sham eigenvalues.
In: Physical Review B. Bd. 73 (2006) Heft 20 . - 205407.
DOI: https://doi.org/10.1103/PhysRevB.73.205407

2005

Mundt, Michael ; Kümmel, Stephan:
Derivative Discontinuities in Time-Dependent Density-Functional Theory.
In: Physical Review Letters. Bd. 95 (2005) Heft 20 . - 203004.
DOI: https://doi.org/10.1103/PhysRevLett.95.203004

Kümmel, Stephan ; Lein, Manfred:
Exact exchange-correlation potentials for the strong-field ionization of the Helium atom.
In: Energiereiche atomare Stösse : Arbeitsbericht / EAS. Bd. 26 (2005) .

Lein, Manfred ; Kümmel, Stephan:
Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics.
In: Physical Review Letters. Bd. 94 (2005) Heft 14 . - 143003.
DOI: https://doi.org/10.1103/PhysRevLett.94.143003

Mundt, M. ; Kümmel, Stephan:
Zeitabhängige Dichtefunktionaltheorie und der elektrische Response molekularer Ketten.
In: Energiereiche atomare Stösse : Arbeitsbericht / EAS. Bd. 26 (2005) .

2004

Kümmel, Stephan:
Damped gradient iteration and multigrid relaxation : tools for electronic structure calculations using orbital density-functionals.
In: Journal of Computational Physics. Bd. 201 (2004) Heft 1 . - S. 333-343.
DOI: https://doi.org/10.1016/j.jcp.2004.05.018

Kümmel, Stephan ; Kronik, Leeor ; Perdew, John P.:
Electrical Response of Molecular Chains from Density Functional Theory.
In: Physical Review Letters. Bd. 93 (2004) Heft 21 . - 213002.
DOI: https://doi.org/10.1103/PhysRevLett.93.213002

2003

Kümmel, Stephan ; Perdew, J. P.:
Kohn-Sham exact-exchange for atoms and clusters.
In: Abstracts of Papers of the American Chemical Society. Bd. 225 (2003) .

Kümmel, Stephan ; Perdew, John P.:
Optimized effective potential made simple : Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential.
In: Physical Review B. Bd. 68 (2003) Heft 3 . - 035103.
DOI: https://doi.org/10.1103/PhysRevB.68.035103

Kümmel, Stephan ; Perdew, John P.:
Simple Iterative Construction of the Optimized Effective Potential for Orbital Functionals, Including Exact Exchange.
In: Physical Review Letters. Bd. 90 (2003) Heft 4 . - 043004.
DOI: https://doi.org/10.1103/PhysRevLett.90.043004

Kümmel, Stephan ; Perdew, John P.:
Two avenues to self-interaction correction within Kohn-Sham theory : unitary invariance is the shortcut.
In: Molecular Physics. Bd. 101 (2003) Heft 9 . - S. 1363-1368.
DOI: https://doi.org/10.1080/0026897031000094506

2002

Kümmel, Stephan:
Constructing the Kohn-Sham potential for orbital dependent functionals.
In: Abstracts of Papers of the American Chemical Society. Bd. 223 (2002) .

2001

Kümmel, Stephan ; Andrae, K. ; Reinhard, P.-G.:
Collectivity in the optical response of small metal clusters.
In: Applied Physics B. Bd. 73 (2001) Heft 4 . - S. 293-297.
DOI: https://doi.org/10.1007/s003400100679

Kümmel, Stephan ; Brack, M.:
Quantum fluid dynamics from density-functional theory.
In: Physical Review A. Bd. 64 (2001) Heft 2 . - 022506.
DOI: https://doi.org/10.1103/PhysRevA.64.022506

2000

Kümmel, Stephan ; Brack, M. ; Reinhard, P.-G.:
Ionic and electronic structure of sodium clusters up to N=59.
In: Physical Review B. Bd. 62 (2000) Heft 11 . - S. 7602-7613.
DOI: https://doi.org/10.1103/PhysRevB.62.7602

Kümmel, Stephan ; Berkus, T. ; Reinhard, P.-G. ; Brack, M.:
Static electric dipole polarizabilities of Na clusters.
In: The European Physical Journal D. Bd. 11 (2000) Heft 2 . - S. 239-245.
DOI: https://doi.org/10.1007/s100530070089

Kümmel, Stephan:
Structural and Optical Properties of Sodium Clusters studied in Density Functional Theory.
Berlin : Logos Verlag , 2000 . - II, 118 S.
( Dissertation, 2000, Universität Regensburg)

Kümmel, Stephan ; Akola, J. ; Manninen, M.:
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability.
In: Physical Review Letters. Bd. 84 (2000) Heft 17 . - S. 3827-3830.
DOI: https://doi.org/10.1103/PhysRevLett.84.3827

1999

Reinhard, P.-G. ; Brack, M. ; Calvayrac, F. ; Kohl, C. ; Kümmel, Stephan ; Suraud, E. ; Ullrich, C. A.:
Frequencies, times, and forces in the dynamics of Na clusters.
In: The European Physical Journal D. Bd. 9 (1999) Heft 1 . - S. 111-117.
DOI: https://doi.org/10.1007/s100530050408

Kümmel, Stephan ; Reinhard, P.-G. ; Brack, M.:
Structure and optic response of the Na9 + and Na55 + clusters.
In: The European Physical Journal D. Bd. 9 (1999) Heft 1 . - S. 149-152.
DOI: https://doi.org/10.1007/s100530050416

1998

Kümmel, Stephan ; Brack, M. ; Reinhard, P.-G.:
Ionic structure and photoabsorption in medium-sized sodium clusters.
In: Physical Review B. Bd. 58 (1998) Heft 4 . - R1774-R1777.
DOI: https://doi.org/10.1103/PhysRevB.58.R1774

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