Publications

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

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

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

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

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

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

Moritz Brütting, Johannes Förster, Stephan Kümmel
Understanding Primary Charge Separation in the Heliobacterial Reaction Center
The Journal of Physical Chemistry Letters 14, 3092-3102 (2023)
DOI: doi:10.1021/acs.jpclett.3c00377

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

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

Rian Richter, Thilo Aschebrock, Ingo Schelter, Stephan Kümmel
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction
The Journal of Chemical Physics 159, 124117 (2023)
DOI: doi:10.1063/5.0167972

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

Thomas Trepl, Ingo Schelter, Stephan Kümmel
Analyzing Excitation-Energy Transfer Based on the Time-Dependent Density Functional Theory in Real Time
Journal of Chemical Theory and Computation 18, 6577-6587 (2022)
DOI: doi:10.1021/acs.jctc.2c00600

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

Moritz Brütting, Hilke Bahmann, Stephan Kümmel
Hybrid functionals with local range separation : Accurate atomization energies and reaction barrier heights
The Journal of Chemical Physics 156, 104109 (2022)
DOI: doi:10.1063/5.0082957

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

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

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

Sebastian Hammon, Stephan Kümmel
Pump-probe photoemission simulated in real time : Revealing many-particle signatures
Physical Review A 104, 012815 (2021)
DOI: doi:10.1103/PhysRevA.104.012815

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

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

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

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

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

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

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

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

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

Ingo Schelter, Stephan Kümmel
Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics
Journal of Chemical Theory and Computation 14, 1910-1927 (2018)
DOI: doi:10.1021/acs.jctc.7b01013

Leeor Kronik, Stephan Kümmel
Dielectric Screening Meets Optimally Tuned Density Functionals
Advanced Materials 30, 1706560 (2018)
DOI: doi:10.1002/adma.201706560

Fabian Hofmann, Ingo Schelter, Stephan Kümmel
Linear response time-dependent density functional theory without unoccupied states : The Kohn-Sham-Sternheimer scheme revisited
The Journal of Chemical Physics 149, 024105 (2018)
DOI: doi:10.1063/1.5030652

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

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

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

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

Thilo Aschebrock, Rickard Armiento, Stephan Kümmel
Orbital nodal surfaces : Topological challenges for density functionals
Physical Review B 95, 245118 (2017)
DOI: doi:10.1103/PhysRevB.95.245118

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

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

Tobias Schmidt, Stephan Kümmel
The Influence of One-Electron Self-Interaction on d-Electrons
Computation 4, 33 (2016)
DOI: doi:10.3390/computation4030033

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

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

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

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

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

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

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

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

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

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

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

Thiago Branquinho de Queiroz, Stephan Kümmel
Tuned range separated hybrid functionals for solvated low bandgap oligomers
The Journal of Chemical Physics 143, 034101 (2015)
DOI: doi:10.1063/1.4926468

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Mark Thiele, Stephan Kümmel
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time
Physical Chemistry Chemical Physics 11, 4631-4639 (2009)
DOI: doi:10.1039/B902567G

Andreas Karolewski, Rickard Armiento, Stephan Kümmel
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional
Journal of Chemical Theory and Computation 5, 712-718 (2009)
DOI: doi:10.1021/ct8005198

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

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

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

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

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

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

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

Stephan Kümmel, Leeor Kronik
Orbital-dependent density functionals : Theory and applications
Reviews of Modern Physics 80, 3-60 (2008)
DOI: doi:10.1103/RevModPhys.80.3

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Stephan Kümmel
Structural and Optical Properties of Sodium Clusters studied in Density Functional Theory
Dissertation, 2000, Universität Regensburg

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

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

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