Publikationen

2024

Lebeda, Timo; Aschebrock, Thilo; Kümmel, Stephan
Balancing the Contributions to the Gradient Expansion : Accurate Binding and Band Gaps with a N ...
In: Physical Review Letters Bd. 133 (2024) Heft 13
doi: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 Ene ...
In: The Journal of Physical Chemistry A Bd. 128 (2024) Heft 26. - S. 5212-5223
doi:10.1021/acs.jpca.4c02787 ...

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

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 reactio ...
In: The Journal of Chemical Physics Bd. 158 (2023) Heft 19
doi: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 semilo ...
In: The Journal of Chemical Physics Bd. 159 (2023) Heft 23
doi:10.1063/5.0173776 ...

Richter, Rian; Aschebrock, Thilo; Schelter, Ingo; Kümmel, Stephan
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Impor ...
In: The Journal of Chemical Physics Bd. 159 (2023) Heft 12
doi: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
doi:10.1103/PhysRevMaterials.7.093803 ...

Brütting, Moritz; Förster, Johannes; Kümmel, Stephan
Understanding Primary Charge Separation in the Heliobacterial Reaction Center
In: The Journal of Physical Chemistry Letters Bd. 14 (2023) Heft 13. - S. 3092-3102
doi:10.1021/acs.jpclett.3c00377 ...

2022

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

Lebeda, Timo; Aschebrock, Thilo; Kümmel, Stephan
First steps towards achieving both ultranonlocality and a reliable description of electronic bi ...
In: Physical Review Research Bd. 4 (2022) Heft 2
doi:10.1103/PhysRevResearch.4.023061 ...

Brütting, Moritz; Bahmann, Hilke; Kümmel, Stephan
Hybrid functionals with local range separation : Accurate atomization energies and reaction bar ...
In: The Journal of Chemical Physics Bd. 156 (2022) Heft 10
doi:10.1063/5.0082957 ...

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: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: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
doi:10.1140/epjd/s10053-021-00322-1 ...

Hammon, Sebastian; Kümmel, Stephan
Pump-probe photoemission simulated in real time : Revealing many-particle signatures
In: Physical Review A Bd. 104 (2021) Heft 1
doi:10.1103/PhysRevA.104.012815 ...

2020

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
doi:10.1063/5.0023657 ...

Kronik, Leeor; Kümmel, Stephan
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential : three ...
In: Physical Chemistry Chemical Physics Bd. 22 (2020) Heft 29. - S. 16467-16481
doi:10.1039/D0CP02564J ...

Kehrer, Juliana; Richter, Rian; Förster, Johannes; Schelter, Ingo; Kümmel, Stephan
Self-interaction correction, electrostatic, and structural influences on time-dependent density ...
In: The Journal of Chemical Physics Bd. 153 (2020) Heft 14
doi: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:10.15495/EPub_UBT_00005019 ...

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 bacterio ...
In: The Journal of Chemical Physics Bd. 151 (2019) Heft 13
doi:10.1063/1.5116779 ...

Hofmann, Fabian; Schelter, Ingo; Kümmel, Stephan
Efficiently evaluating the Krieger-Li-Iafrate and common-energy-denominator approximations in t ...
In: Physical Review A Bd. 99 (2019) Heft 2
doi: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
doi: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: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
doi:10.1103/PhysRevResearch.1.033082 ...

2018

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

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

Hofmann, Fabian; Schelter, Ingo; Kümmel, Stephan
Linear response time-dependent density functional theory without unoccupied states : The Kohn-S ...
In: The Journal of Chemical Physics Bd. 149 (2018) Heft 2
doi: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
doi: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
doi: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
doi:10.1103/PhysRevB.96.075140 ...

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

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

2016

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 Photoele ...
In: Physical Review Letters Bd. 116 (2016) Heft 14
doi: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: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
doi: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:10.1039/C6CP06520A ...

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
doi: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 ...
In: Physical Review Letters Bd. 117 (2016) Heft 18
doi: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
doi:10.1103/PhysRevB.93.121115 ...

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

Schaffhauser, Philipp; Kümmel, Stephan
Simulating atomic force microscope images with density functional theory : The role of nonclass ...
In: Physical Review B Bd. 94 (2016) Heft 3
doi:10.1103/PhysRevB.94.035426 ...

Schaffhauser, Philipp; Kümmel, Stephan
Using time-dependent density functional theory in real time for calculating electronic transpor ...
In: Physical Review B Bd. 93 (2016) Heft 3
doi: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
doi: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 : I ...
In: Advanced Functional Materials Bd. 25 (2015) Heft 13. - S. 1972-1984
doi: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 ...
In: Physical Chemistry Chemical Physics Bd. 17 (2015) Heft 39. - S. 26140-26148
doi: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 ex ...
In: Physical Review B Bd. 91 (2015) Heft 3
doi:10.1103/PhysRevB.91.035107 ...

Kümmel, Stephan
Self-Interaction Correction as a Kohn–Sham Scheme in Ground-State and Time-Dependent Density Fu ...
Advances In Atomic, Molecular, and Optical Physics. Volume 64
London : Academic Press, 2015. - S. 143-151
doi: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
doi: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 catal ...
In: Green Chemistry Bd. 17 (2015) Heft 5. - S. 2745-2749
doi: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 ...
In: New Journal of Physics Bd. 16 (2014)
doi: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 conformatio ...
In: The Journal of Chemical Physics Bd. 141 (2014) Heft 8
doi:10.1063/1.4892937 ...

Mundt, Michael; Kümmel, Stephan
Erratum: Optimized effective potential in real time : Problems and prospects in time-dependent ...
In: Physical Review A Bd. 90 (2014) Heft 5
doi:10.1103/PhysRevA.90.059904 ...

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

Kronik, Leeor; Kümmel, Stephan
Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory
First Principles Approaches to Spectroscopic Properties of Complex Materials
Berlin : Springer, 2014. - S. 137-191 . - (Topics in Current Chemistry; 347)
doi: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: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 rela ...
In: Physical Chemistry Chemical Physics Bd. 16 (2014) Heft 28. - S. 14357-14367
doi: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 Ra ...
In: Journal of Chemical Theory and Computation Bd. 10 (2014) Heft 5. - S. 1934-1952
doi: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 ...
In: The Journal of Chemical Physics Bd. 140 (2014) Heft 18
doi: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
doi:10.1103/PhysRevB.88.115425 ...

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

Karolewski, Andreas; Armiento, Rickard; Kümmel, Stephan
Electronic excitations and the Becke-Johnson potential : The need for and the problem of transf ...
In: Physical Review A Bd. 88 (2013) Heft 5
doi: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: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: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
doi:10.1103/PhysRevLett.111.036402 ...

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:10.1039/C3NJ00157A ...

Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan
Using optimally tuned range separated hybrid functionals in ground-state calculations : Consequ ...
In: The Journal of Chemical Physics Bd. 138 (2013) Heft 20
doi: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:10.1039/C2CP23974D ...

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
doi: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
doi: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
doi: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:10.1002/anie.201205078 ...

Kümmel, Stephan
Orbital Functionals
Fundamentals of Time-Dependent Density Functional Theory
Berlin : Springer, 2012. - S. 125-138 . - (Lecture Notes in Physics; 837)
doi: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 i ...
In: The Journal of Chemical Physics Bd. 137 (2012) Heft 6
doi:10.1063/1.4742763 ...

Körzdörfer, T.; Kümmel, Stephan
Self-Interaction Correction in the Kohn-Sham Framework
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
doi: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 Pol ...
In: Journal of the American Chemical Society Bd. 133 (2011) Heft 46. - S. 18634-18645
doi: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
doi: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
doi:10.1103/PhysRevA.83.062512 ...

Leppert, Linn; Kümmel, Stephan
The Electronic Structure of Gold−Platinum Nanoparticles : Collecting Clues for Why They Are Spe ...
In: The Journal of Physical Chemistry C Bd. 115 (2011) Heft 14. - S. 6694-6702
doi: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
doi: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-Sh ...
In: Physical Review A Bd. 82 (2010) Heft 1
doi: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 organi ...
In: Physical Review B Bd. 82 (2010) Heft 12
doi:10.1103/PhysRevB.82.129903 ...

Körzdörfer, T.; Kümmel, Stephan
Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenva ...
In: Physical Review B Bd. 82 (2010) Heft 15
doi: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
doi: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
doi:10.1063/1.3160666 ...

Makmal, Adi; Kümmel, Stephan; Kronik, Leeor
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatom ...
In: Journal of Chemical Theory and Computation Bd. 5 (2009) Heft 7. - S. 1731-1740
doi: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
doi:10.1103/PhysRevA.79.052503 ...

Thiele, Mark; Kümmel, Stephan
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in re ...
In: Physical Chemistry Chemical Physics Bd. 11 (2009) Heft 22. - S. 4631-4639
doi: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:10.1021/ct8005198 ...

Thiele, M.; Kümmel, Stephan
Reconstructing the adiabatic exchange-correlation kernel of time-dependent density-functional t ...
In: Physical Review A Bd. 80 (2009) Heft 1
doi: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 semiconduc ...
In: Physical Review B Bd. 79 (2009) Heft 20
doi: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
doi:10.1103/PhysRevLett.100.153004 ...

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

Körzdörfer, T.; Mundt, M.; Kümmel, Stephan
Electrical Response of Molecular Systems : The Power of Self-Interaction Corrected Kohn-Sham Th ...
In: Physical Review Letters Bd. 100 (2008) Heft 13
doi: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 ...
In: Physical Review B Bd. 77 (2008) Heft 24
doi: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: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
doi: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
doi: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:10.1016/j.jcp.2007.03.022 ...

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

Perdew, John P.; Tao, Jianmin; Kümmel, Stephan
Uniform Density Limit of Exchange-Correlation Energy Functionals
Electron Correlation Methodology
Washington : American Chemical Society, 2007. - S. 13-25 . - (ACS Symposium Series; 958)
doi: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
doi: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:10.1016/j.commatsci.2004.09.057 ...
4th International Conference on the Theory of Atomic and Molecular Clusters (TAMC-IV), Toulouse, France

Mundt, Michael; Kümmel, Stephan
Optimized effective potential in real time : Problems and prospects in time-dependent density-f ...
In: Physical Review A Bd. 74 (2006) Heft 2
doi: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
doi: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
doi: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
doi: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 calculation ...
In: Journal of Computational Physics Bd. 201 (2004) Heft 1. - S. 333-343
doi: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
doi: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 ...
In: Physical Review B Bd. 68 (2003) Heft 3
doi:10.1103/PhysRevB.68.035103 ...

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

Kümmel, Stephan; Perdew, John P.
Two avenues to self-interaction correction within Kohn-Sham theory : unitary invariance is the ...
In: Molecular Physics Bd. 101 (2003) Heft 9. - S. 1363-1368
doi: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:10.1007/s003400100679 ...

Kümmel, Stephan; Brack, M.
Quantum fluid dynamics from density-functional theory
In: Physical Review A Bd. 64 (2001) Heft 2
doi: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: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:10.1007/s100530070089 ...

2000

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

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: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: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: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. - S. R1774-R1777
doi:10.1103/PhysRevB.58.R1774 ...