Publications

2016

Tobias Schmidt, Stephan Kümmel,
One- and many- electron self- interaction error in local and global hybrid functionals
Phys. Rev. B 93, 165120-1-165120-15 (2016) [Link]
DOI: 10.1103/PhysRevB.93.165120

M. Graus, M. Grimm, C. Metzger, M. Dauth, C. Tusche, J. Kirschner, S. Kümmel, A. Schöll, F. Reinert
Electron-Vibration Coupling in Molecular Materials: Assignment of Vibronic Modes from Photoelectron Momentum Mapping
Physical Review Letters 116, 147601-1-147601-5 (2016) [Link]
DOI: 10.1103/PhysRevLett.116.147601

M. Dauth, F. Caruso, S. Kümmel, P. Rinke
Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions
Phys. Rev. B 93, 121115-1-121115-5 (2016) [Link]
DOI: 10.1103/PhysRevB.93.121115

M. Dauth, S. Kümmel
Predicting photoemission intensities and angular distributions with real-time density-functional theory
Phys. Rev. A 93, 022502-1-022502-10 (2016) [Link]
DOI: 10.1103/PhysRevA.93.022502

P. Schaffhauser, S. Kümmel
Using time-dependent density functional theory in real time for calculating electronic transport
Phys. Rev. B 93, 035115-1-035115-13 (2016) [Link]
DOI: 10.1103/PhysRevB.93.035115

2015

S. Kümmel
Self-Interaction Correction as a Kohn-Sham Scheme in Ground-State and Time-Dependent Density Functional Theory
in S. Yelin, E. Arimondo, Chun C. Lin, eds.: Advances in Atomic, Molecular, and Optical Physics, Vol 64., pp. 143-151, AAMOP, UK: Academic Press (2015)
ISBN: 978-0-12-802127-9

E. Kraisler, T. Schmidt, S. Kümmel, L. Kronik
Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue
The Journal of Chemical Physics 143, 104105-1-104105-10 (2015) [Link]
DOI: 10.1063/1.4930119

L. Leppert, R. Kempe, S. 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) [Link]
DOI: 10.1039/C5CP04174K

Thiago B. de Queiroz and S. Kümmel
Tuned range separated hybrid functionals for solvated low bandgap oligomers (Featured cover article)
The Journal of Chemical Physics 143, 034101-1-034101-10 (2015) [Link]
DOI: 10.1063/1.4926468

P. V. Cherepanov, I. Melnyk, E. V. Skorb, P. Fratzl, E. Zolotoyabko, N. Dubrovinskaia, L. Dubrovinsky, Y. S. Avadhut, J. Senker, L. Leppert, S. Kümmel and D. V. Andreeva
The use of ultrasonic cavitation for near-surface structuring of robust and low-cost AlNi catalysts for hydrogen production
Green Chemistry 17, Issue 5, 2745-2749 (2015) [Link]
DOI: 10.1039/C5GC00047E

D. Niedzialek, I. Duchemin, T. Branquinho de Queiroz, S. Osella, A. Rao, R. Friend, X. Blase , S. Kümmel and D. Beljonne
First Principles Calculations of Charge Transfer Excitations in Polymer–Fullerene Complexes: Influence of Excess Energy
Advanced Functional Materials 25, Issue 13, 1972-1984 (2015) [Link]
DOI: 10.1002/adfm.201402682

V. Vlcek, G. Steinle-Neumann, L. Leppert, R. Armiento, S. Kümmel
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
Phys. Rev. B 91, 035107-1-035107-9 (2015) [Link]
DOI: 10.1103/PhysRevB.91.035107

2014

M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, S. Kümmel
Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation
New J. Phys. 16, 103005-1-103005-17 [Link]
DOI: 10.1088/1367-2630/16/10/103005

L. Kronik and S. Kümmel
Gas-phase valence-electron photoemission spectroscopy using density functional theory
in C. di Valentin, S. Botti, M. Coccoccioni, eds.: Topics of Current Chemistry: First Principles Approaches to Spectroscopic Properties of Complex Materials, Vol. 347, pp. 137-192, Springer, Berlin (2014)

M. Mundt, S. Kümmel
Erratum: Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory
Phys. Rev. A 90, 5, 059904-1 [Link]
DOI: 10.1103/PhysRevA.90.059904

Thiago B. de Queiroz, S. Kümmel
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring rang-separation tuning
Journal of Chemical Physics 141, 084303-1-084303-10 (2014) [Link]
DOI: 10.1063/1.4892937

D. A. Egger, S. Weissman, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kümmel, J. B. Neaton, E. Zojer, L. Kronik
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
J. Chem. Theory Comput. 10, 1934-1952 (2014) [Link]
DOI: 10.1021/ct400956h

C. Schwarz, F. Milan, T. Hahn, M. Reichenberger, S. Kümmel, A. Köhler,
Ground state bleaching at donor-acceptor interfaces
Advanced Functional Materials 24, Issue 41, 6439-6448 (2014) [Link]
DOI: 10.1002/adfm.201400297

M. Thiele. S. Kümmel
Frequency dependence of the exact exchange-correlation kernel of time-dependent density-functional theory
Physical Review Letters 112, 083001-1-083001-5 (2014) [Link]
DOI: 10.1103/PhysRevLett.112.083001

T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, S. Kümmel
A self-interaction-free local hybrid functional: accurate binding energies vis-a-vis accurate ionization potentials from Kohn-Sham eigenvalues
Journal of Chemical Physics 140, 18A510-1-18A510-14 (2014) [Link]
DOI: 10.1063/1.4865942

T. Schmidt, E. Kraisler, L. Kronik, S. Kümmel
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
Phys. Chem. Chem. Phys. 16 (28), 14357-14367 (2014) [Link]
DOI: 10.1039/C3CP55433C

2013

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
Phys. Rev. A 88, 052519-1-052519-9 (2013) [Link]
DOI: 10.1103/PhysRevA.88.052519

A. Karolewski, A. Neubig, M. Thelakkat, S. Kümmel
Optical absorption in donor-acceptor polymers - alternating vs. random
Phys. Chem. Chem. Phys. 15, 20016-20025 (2013) [Link]
DOI: 10.1039/c3cp52739e

D. Hofmann-Mees, H. Appel, M. Di Ventra, S. Kümmel
Determining Excitation-Energy Transfer Times and Mechanisms from Stochastic Time-Dependent Density Functional Theory
J. Phys. Chem. B 117, 14408-14419 (2013) [Link]
DOI: 10.1021/jp404982d

V. Zamudio-Bayer, L. Leppert, K. Hirsch, A. Langenberg, J. Rittmann, M. Kossick, M. Vogel, R. Richter, A. Terasaki, T. Möller, B. v. Issendorff, S. Kümmel, J. T. Lau,
Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters
Physical Review B 88, 115425-1-115425-6 (2013) [Link]
DOI: 10.1103/PhysRevB.88.115425

L. Leppert, R. Q. Albuquerque, A. S. Foster, S. Kümmel
Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt
J. Phys. Chem. C 117 (33), 17268-17273 (2013) [Link]
DOI: 10.1021/jp404341v

R. Armiento, S. Kümmel
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
Physical Review Letters 111, 036402-1 (2013) [Link]
DOI: 10.1103/PhysRevLett.111.036402

A. Karolewski, L. Kronik, S. Kümmel
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
J. Chem. Phys. 138, 204115-1-204115-11 (2013) [Link]
DOI: 10.1063/1.4807325

K. Gräf, T. Körzdörfer, S. Kümmel, M. Thelakkat
Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption
New J. Chem. 37, 1417-1426 (2013) [Link]
DOI: 10.1039/c3nj00157a

2012

D. Hofmann, S. Kümmel
Integer particle preference during charge transfer in Kohn-Sham theory
Physical Review B Rapid Communications 86, 201109-1-201109-4 (2012) [Link]
DOI: 10.1103/PhysRevB.86.201109

L. Leppert, R. Q. Albuquerque, S. Kümmel
Gold-platinum alloys and Vegard's law on the nanoscale
Physical Review B Rapid Communications 86, 241403-1-241403-5 (2012) [Link]
DOI: 10.1103/PhysRevB.86.241403

J. Hermannsdörfer, M. Friedrich, N. Miyajima, R. Q. Albuquerque, S. Kümmel, R. Kempe
Ni/Pd@MIL-101: Synergistic Catalysis with Cavity-Conform Ni/Pd Nanoparticles
Angewandte Chemie 51, 11473-11477 (2012) [Link]
DOI: 10.1002/anie.201205078

D. Hofmann, S. Kümmel
Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory
J. Chem. Phys. 137, 064117-1-064117-17 (2012) [Link]
DOI: 10.1063/1.4742763

J. Kaiser, L. Leppert, H. Welz, F. Polzer, S. Wunder, N. Wanderka, M. Albrecht, T. Lunkenbein, J. Breu, S. Kümmel, Y. Lu , M. Ballauff
Catalytic activity of nanoalloys from gold and palladium
Phys. Chem. Chem. Phys. 14, 6487-6495 (2012) [Link]
DOI: 10.1039/C2CP23974D

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

S. Kümmel
Orbital Functionals in TDDFT
in M. A. L. Marques, N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio, eds.: Fundamentals of Time-Dependent Density Functional Theory, Lecture Notes in Physics, Vol. 837, Springer Verlag Heidelberg (2012)
ISBN: 978-3-641-23517-7 [Link]

T. Körzdörfer and S. Kümmel
Self-interaction correction in the Kohn-Sham framework
in A. K. Roy, eds.: Theoretical and Computational Developments in Modern Density Functional Theory, Nova Science Publishers, New York, USA (2012)
ISBN: 978-1-61942-779-2 [Link]

D. Hofmann, S. Klüpfel, P. Klüpfel, S. Kümmel
Using complex degrees of freedom in the Kohn-Sham self-interaction correction
Phys. Rev. A 85, 062514-1 (2012) [Link]
DOI: 10.1103/PhysRevA.85.062514

2011

L. Leppert, S. Kümmel
The electronic structure of Gold-Platinum nanoparticles: Collecting clues for why they are special
Journal of Physical Chemistry C 115, 6694-6702 (2011) [Link]
DOI: 10.1021/jp112224t

A. Karolewski, T. Stein, R. Baer, S. Kümmel
Communication: Tailoring the optical gap in light-harvesting molecules
J. Chem. Phys. 134, 151101-1-151101-4 (2011) [Link]
DOI: 10.1063/1.3581788

A. Makmal, S. Kümmel, L. Kronik
Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF
Phys. Rev. A 83, 062512-1 (2011) [Link]
DOI: 10.1103/PhysRevA.83.062512

F. Rissner, D. A. Egger, A. Natan, T. Körzdörfer, S. Kümmel, L. Kronik, E. Zojer
Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units
J. Am. Chem. Soc. 133, 18634-18645 (2011) [Link]
DOI: 10.1021/ja203579c

M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, K. Shimada
Orbital density reconstruction for molecules
Physical Review Letters 107, 193002 (2011) [Link]
DOI: 10.1103/PhysRevLett.107.193002

2010

T. Körzdörfer, S. Kümmel
Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals
Phys. Rev. B 82, 155206-1 (2010) [Link]
DOI: 10.1103/PhysRevB.82.155206

T. Körzdörfer, S. Kümmel, N. Marom, L. Kronik
Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
Phys. Rev. B 82, 129903 (2010) [Link]
DOI: 10.1103/PhysRevB.82.129903

D. Hofmann, T. Körzdörfer, S. Kümmel
Energy transfer and Förster's dipole coupling approximation investigated in a real-time Kohn-Sham scheme
Phys. Rev. A 82, 012509-1 (2010) [Link]
DOI: 10.1103/PhysRevA.82.012509

2009

T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik
When to trust photoelectron spectra from Kohn-Sham eigenvalues: the case of organic semiconductors
Phys. Rev. B 79, Rapid Communications, 201205 (R) (2009) [Link]
DOI: 10.1103/PhysRevB.79.201205

M. Thiele and S. Kümmel
Reconstructing the adiabatic exchange-correlation kernel of time-dependent density functional theory
Phys. Rev. A 80, 012514 (2009) [Link]
DOI: 10.1103/PhysRevA.80.012514

A. Karolewski, R. Armiento, and S. Kümmel
Polarizabilities of polyacetylene from a field-counteracting semi-local functional
Journal of Chemical Theory and Computation 5, 712 (2009) [Link]
DOI: 10.1021/ct8005198

M. Thiele and S. Kümmel
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real-time
Physical Chemistry Chemical Physics PCCP 11, 4631 (2009) [Link]
DOI: 10.1039/b902567g

M. Thiele and S. Kümmel
Hydrodynamic perspective on memory in time-dependent density-functional theory
Phys. Rev. A 79, 052503 (2009) [Link]
DOI: 10.1103/PhysRevA.79.052503

A. Makmal, S. Kümmel, and L. Kronik
Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules
Journal of Chemical Theory and Computation 5, 1731 (2009) [Link]
DOI: 10.1021/ct800485v

T. Körzdörfer, S. Tretiak, and S. Kümmel
Fluorescence quenching in an organic donor-acceptor dyad: a first principles study
Journal of Chemical Physics 131, 034310 (2009) [Link]
DOI: 10.1063/1.3160666

A. Makmal, R. Armiento, E. Engel, L. Kronik, and S. Kümmel
Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
Phys. Rev. B 80, Rapid Communications, 161204 (R) (2009) [Link]
DOI: 10.1103/PhysRevB.80.161204

2008

R. Armiento, S. Kümmel, and T. Körzdörfer
Electrical response of molecular chains in density functional theory: ultra non-local response from a semi-local functional
Phys. Rev. B 77, 165106 (2008) [Link]
DOI: 10.1103/PhysRevB.77.165106

M. Thiele, E. Gross, and S. Kümmel
Adiabatic approximation in non-perturbative time-dependent density functional theory
Phys. Rev. Lett. 100, 153004 (2008) [Link]
DOI: 10.1103/PhysRevLett.100.153004

A. S. de Wijn, M. Lein, and S. Kümmel
Strong-field ionization in time-dependent density functional theory
Europhys. Lett. 84, 43001 (2008) [Link]
DOI: 10.1209/0295-5075/84/43001

T. Körzdörfer, S. Kümmel, and M. Mundt
Self-interaction correction and the optimized effective potential
Journal of Chemical Physics 129, 014110 (2008) [Link]
DOI: 10.1063/1.2944272

S. Kümmel and L. Kronik
Orbital-dependent density functionals: theory and applications
Reviews of Modern Physics 80, 3 (2008) [Link]
DOI: 10.1103/RevModPhys.80.3

J. Tao, J. P. Perdew, L. M. Almeida, C. Fiolhais, and S. Kümmel
Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
Phys. Rev. B 77, 245107 (2008) [Link]
DOI: 10.1103/PhysRevB.77.245107

T. Körzdörfer, M. Mundt, and S. Kümmel
Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory
Phys. Rev. Lett. 100, 133004 (2008) [Link]
DOI: 10.1103/PhysRevLett.100.133004

2007

M. Mundt, S. Kümmel, R. van Leeuwen, P.-G. Reinhard
Violation of the "Zero-Force Theorem" in the time-dependent Krieger-Li-Iafrate approximation
Physical Review A 75, Rapid Communication, 050501 (2007) [Link]
DOI: 10.1103/PhysRevA.75.050501

J. P. Perdew, J. Tao, and S. Kümmel
Uniform Density Limit of Exchange-Correlation Energy Functionals
"Electron Correlation Methodology", edited by A. K. Wilson and K. A . Peterson (ACS Books, 2007, ACS Symposium Series 958, distributed by Oxford University Press)

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

A.S. de Wijn, S. Kümmel, M. Lein
Numerical aspects of real-space approaches to strong-field electron dynamics
Journal of Computational Physics 226, 89 (2007) [Link]
DOI: 10.1016/j.jcp.2007.03.022

2006

M. Mundt, S. Kümmel, B. Huber, M. Moseler
Photoelectron spectra of sodium clusters: The problem of interpreting Kohn-Sham eigenvalues
Physical Review B 73, 205407 (2006) [Link]
DOI: 10.1103/PhysRevB.73.205407

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

S. Kümmel, L. Kronik
Hyperpolarizabilities of molecular chains: A real space approach
Computational Materials Science 35, 321 (2006) [Link]
DOI: 10.1016/j.commatsci.2004.09.057

2005

M. Mundt and S. Kümmel
Zeitabhängige Dichtefunktionaltheorie und der elektrische Response molekularer Ketten
"26. Arbeitsbericht Energiereiche Atomare Stöße", Editoren: J. M. Rost and J. Ullrich

M. Lein, S. Kümmel
Exact time-dependent exchange-correlation potentials for strong-field electron dynamics
Physical Review Letters 94, 143003 (2005) [Link]
DOI: 10.1103/PhysRevLett.94.143003

S. Kümmel and M. Lein
Exact exchange-correlation potentials for the strong-field ionization of the Helium atom
"26. Arbeitsbericht Energiereiche Atomare Stöße", Editoren: J. M. Rost and J. Ullrich (2005)

M. Mundt, S. Kümmel
Derivative discontinuities in time-dependent density functional theory
Physical Review Letters 95, 203004 (2005) [Link]
DOI: 10.1103/PhysRevLett.95.203004

2004-1998

S. Kümmel and J. P. Perdew
Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
Molecular Physics 101, 1363 (2003) [Link]
DOI: 10.1080/0026897031000094506

S. Kümmel, J. Akola, and M. Manninen
Thermal expansion in small metal clusters and its impact on the electric polarizability
Phys. Rev. Lett. 84, 3827 (2000) [Link]
DOI: 10.1103/PhysRevLett.84.3827

S. Kümmel, M. Brack, and P.-G. Reinhard
Structure and Optic Response of the Na9+ and Na55+ Clusters
Eur. Phys. J. D 9, 149 (1999) [Link]
DOI: 10.1007/s100530050416

S. Kümmel
Structural and Optical Properties of Sodium Clusters studied in Density Functional Theory
Logos Verlag, Berlin (2000); ISBN 3-89722-444-5

S. Kümmel, T. Berkus, P.-G. Reinhard, and M. Brack
Static Electric Dipole Polarizabilities of Na Clusters
Eur. Phys. J. D 11, 239 (2000) [Link]
DOI: 10.1007/s100530070089

S. Kümmel and J. P. Perdew
Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
Phys. Rev. Lett. 90, 043004 (2003) [Link]
DOI: 10.1103/PhysRevLett.90.043004

S. Kümmel and A. Hübler
Self-Assembling Electrical Connections on a Nanosacle
Beckmann Institute, University of Illinois, T. R. CCSR-95-6 (1995)

S. Kümmel and M. Brack
Quantum fluid-dynamics from density functional theory
Phys. Rev. A 64, 022506 (2001) [Link]
DOI: 10.1103/PhysRevA.64.022506

S. Kümmel and J. P. Perdew
Optimized Effective Potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential
Phys. Rev. B 68, 035103 (2003) [Link]
DOI: 10.1103/PhysRevB.68.035103

J. P. Perdew and S. Kümmel
Optimized effective potential made simple
Pap. Am. Chem. 39, 225 (2003)

S. Kümmel and J. P. Perdew
Kohn-Sham exact-exchange for atoms and clusters
Pap. Am. Chem. 42, 225 (2003)

S. Kümmel, M. Brack, and P.-G. Reinhard
Ionic Structure and Photoabsorption in Medium Sized Sodium Clusters
Phys. Rev. B 58, R1774 (1998) [Link]
DOI: 10.1103/PhysRevB.58.R1774

S. Kümmel, M. Brack, and P.-G. Reinhard
Ionic and electronic structure of sodium clusters up to N=59
Phys. Rev. B 62, 7602 (2000) [Link]
DOI: 10.1103/PhysRevB.62.7602

P.-G. Reinhard, M. Brack, F. Calvayrac, C. Kohl, S. Kümmel, E. Suraud, and C. A. Ullrich
Frequencies, times, and forces in the dynamics of Na clusters
Eur. Phys. J. D 9, 111 (1999) [Link]
DOI: 10.1007/s100530050408

S. Kümmel, L. Kronik, and J.P. Perdew
Electrical response of molecular chains from density functional theory
Phys. Rev. Lett. 93, 213002 (2004) [Link]
DOI: 10.1103/PhysRevLett.93.213002

S. Kümmel
Damped gradient iteration and multigrid relaxation: Tools for electronic structure calculations using orbital density-functionals
Journal of Computational Physics 201, 333 (2004) [Link]
DOI: 10.1016/j.jcp.2004.05.018

S. Kümmel
Constructing the Kohn-Sham potential for orbital dependent functionals
Pap. Am. Chem. 48, 223 (2002)

S. Kümmel, K. Andrae, and P.-G. Reinhard
Collectivity in the optical response of small metal clusters
Appl. Phys. B 73, 293 (2001) [Link]
DOI: 10.1007/s003400100679

Universität Bayreuth -