Publications

2012

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

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. 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

T. Körzdörfer, S. Kümmel
Self-interaction correction in the Kohn-Sham framework
in A. K. Roy, Nova Science Publishers, New York, USA, eds.: Theoretical and Computational Developments in Modern Density Functional Theory, (2011)

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

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

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

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, 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

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

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

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
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

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

2008

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

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

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

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

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

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

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

2007

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

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

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, 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

2006

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

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

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

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. 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

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

2004-1998

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

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

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

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 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
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

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, 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

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

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

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