Group by:
Item Type |
YearNumber of items: 125.
Article in a journal
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.
Vol. 133
(2024)
Issue 13
.
- 136402.
ISSN 1079-7114
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.
Vol. 128
(2024)
Issue 26
.
- pp. 5212-5223.
ISSN 1520-5215
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.
Vol. 160
(2024)
Issue 18
.
- 181101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0204379
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 reaction center of Rhodobacter sphaeroides.
In: The Journal of Chemical Physics.
Vol. 158
(2023)
Issue 19
.
- 195102.
ISSN 0021-9606
DOI: https://doi.org/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 semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics.
Vol. 159
(2023)
Issue 23
.
- 234107.
ISSN 0021-9606
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.
Vol. 159
(2023)
Issue 12
.
- 124117.
ISSN 0021-9606
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.
Vol. 7
(2023)
Issue 9
.
- 093803.
ISSN 2475-9953
DOI: https://doi.org/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.
Vol. 14
(2023)
Issue 13
.
- pp. 3092-3102.
ISSN 1948-7185
DOI: https://doi.org/10.1021/acs.jpclett.3c00377
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.
Vol. 18
(2022)
Issue 11
.
- pp. 6577-6587.
ISSN 1549-9626
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.
Vol. 4
(2022)
Issue 2
.
- 023061.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.4.023061
Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Hybrid functionals with local range separation : Accurate atomization energies and reaction barrier heights.
In: The Journal of Chemical Physics.
Vol. 156
(2022)
Issue 10
.
- 104109.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0082957
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.
Vol. 125
(2021)
Issue 46
.
- pp. 25765-25773.
ISSN 1932-7455
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.
Vol. 125
(2021)
Issue 14
.
- pp. 3468-3475.
ISSN 1520-5207
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.
Vol. 75
(2021)
Issue 12
.
- 309.
ISSN 1434-6079
DOI: https://doi.org/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.
Vol. 104
(2021)
Issue 1
.
- 012815.
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.104.012815
Hofmann, Fabian ; Kümmel, Stephan:
Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme.
In: The Journal of Chemical Physics.
Vol. 153
(2020)
Issue 11
.
- 114106.
ISSN 0021-9606
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.
Vol. 22
(2020)
Issue 29
.
- pp. 16467-16481.
ISSN 1463-9084
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.
Vol. 153
(2020)
Issue 14
.
- 144114.
ISSN 0021-9606
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.
Vol. 12
(2020)
Issue 18
.
- pp. 4593-4599.
ISSN 1867-3899
DOI: https://doi.org/10.1002/cctc.202000329
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.
Vol. 151
(2019)
Issue 13
.
- 134114.
ISSN 0021-9606
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.
Vol. 99
(2019)
Issue 2
.
- 022507.
ISSN 1094-1622
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.
Vol. 151
(2019)
Issue 15
.
- 154108.
ISSN 0021-9606
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.
Vol. 72
(2019)
Issue 10
.
- pp. 842-847.
ISSN 1445-0038
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.
Vol. 1
(2019)
Issue 3
.
- 033082.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.1.033082
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.
Vol. 14
(2018)
Issue 4
.
- pp. 1910-1927.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.7b01013
Kronik, Leeor ; Kümmel, Stephan:
Dielectric Screening Meets Optimally Tuned Density Functionals.
In: Advanced Materials.
Vol. 30
(2018)
Issue 41
.
- 1706560.
ISSN 1521-4095
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.
Vol. 149
(2018)
Issue 2
.
- 024105.
ISSN 0021-9606
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.
Vol. 91
(2018)
Issue 7
.
- 159.
ISSN 1434-6036
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.
Vol. 98
(2018)
Issue 5
.
- 052505.
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.98.052505
Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Challenges for semilocal density functionals with asymptotically nonvanishing potentials.
In: Physical Review B.
Vol. 96
(2017)
Issue 7
.
- 075140.
ISSN 0163-1829
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.
Vol. 7
(2017)
Issue 16
.
- 1700440.
ISSN 1614-6840
DOI: https://doi.org/10.1002/aenm.201700440
Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Orbital nodal surfaces : Topological challenges for density functionals.
In: Physical Review B.
Vol. 95
(2017)
Issue 24
.
- 245118.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.95.245118
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.
Vol. 116
(2016)
Issue 14
.
- 147601.
ISSN 1079-7114
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.
Vol. 49
(2016)
Issue 24
.
- pp. 9553-9560.
ISSN 1520-5835
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.
Vol. 4
(2016)
Issue 3
.
- 33.
ISSN 2079-3197
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.
Vol. 18
(2016)
Issue 46
.
- pp. 31966-31972.
ISSN 1463-9084
DOI: https://doi.org/10.1039/C6CP06520A
Schmidt, Tobias ; Kümmel, Stephan:
One- and many-electron self-interaction error in local and global hybrid functionals.
In: Physical Review B.
Vol. 93
(2016)
Issue 16
.
- 165120.
ISSN 0163-1829
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.
Vol. 117
(2016)
Issue 18
.
- 183001.
ISSN 1079-7114
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.
Vol. 93
(2016)
Issue 12
.
- 121115(R).
ISSN 0163-1829
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.
Vol. 93
(2016)
Issue 2
.
- 022502.
ISSN 1094-1622
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.
Vol. 94
(2016)
Issue 3
.
- 035426.
ISSN 0163-1829
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.
Vol. 93
(2016)
Issue 3
.
- 035115.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.93.035115
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.
Vol. 143
(2015)
Issue 10
.
- 104105.
ISSN 0021-9606
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.
Vol. 25
(2015)
Issue 13
.
- pp. 1972-1984.
ISSN 1616-3028
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.
Vol. 17
(2015)
Issue 39
.
- pp. 26140-26148.
ISSN 1463-9084
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.
Vol. 91
(2015)
Issue 3
.
- 035107.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.91.035107
Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Tuned range separated hybrid functionals for solvated low bandgap oligomers.
In: The Journal of Chemical Physics.
Vol. 143
(2015)
Issue 3
.
- 034101.
ISSN 0021-9606
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.
Vol. 17
(2015)
Issue 5
.
- pp. 2745-2749.
ISSN 1463-9262
DOI: https://doi.org/10.1039/c5gc00047e
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.
Vol. 16
(2014)
.
- 103005.
ISSN 1367-2630
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.
Vol. 141
(2014)
Issue 8
.
- 084303.
ISSN 0021-9606
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.
Vol. 90
(2014)
Issue 5
.
- 059904.
ISSN 1094-1622
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.
Vol. 112
(2014)
Issue 8
.
- 083001.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.112.083001
Schwarz, Christian ; Milan, Felix ; Hahn, Tobias ; Reichenberger, Markus ; Kümmel, Stephan ; Köhler, Anna:
Ground State Bleaching at Donor–Acceptor Interfaces.
In: Advanced Functional Materials.
Vol. 24
(2014)
Issue 41
.
- pp. 6439-6448.
ISSN 1616-3028
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.
Vol. 16
(2014)
Issue 28
.
- pp. 14357-14367.
ISSN 1463-9084
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.
Vol. 10
(2014)
Issue 5
.
- pp. 1934-1952.
ISSN 1549-9626
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.
Vol. 140
(2014)
Issue 18
.
- 18A510.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4865942
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.
Vol. 88
(2013)
Issue 11
.
- 115425.
ISSN 0163-1829
DOI: https://doi.org/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 Density Functional Theory.
In: The Journal of Physical Chemistry B.
Vol. 117
(2013)
Issue 46
.
- pp. 14408-14419.
ISSN 1520-5207
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.
Vol. 88
(2013)
Issue 5
.
- 052519.
ISSN 1094-1622
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.
Vol. 117
(2013)
Issue 33
.
- pp. 17268-17273.
ISSN 1932-7455
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.
Vol. 15
(2013)
Issue 46
.
- pp. 20016-20025.
ISSN 1463-9084
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.
Vol. 111
(2013)
Issue 3
.
- 036402.
ISSN 1079-7114
DOI: https://doi.org/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.
Vol. 37
(2013)
Issue 5
.
- pp. 1417-1426.
ISSN 1369-9261
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.
Vol. 138
(2013)
Issue 20
.
- 204115.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4807325
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.
Vol. 14
(2012)
Issue 18
.
- pp. 6487-6495.
ISSN 1463-9084
DOI: https://doi.org/10.1039/C2CP23974D
Leppert, Linn ; Albuquerque, Rodrigo Q. ; Kümmel, Stephan:
Gold-platinum alloys and Vegard's law on the nanoscale.
In: Physical Review B.
Vol. 86
(2012)
Issue 24
.
- 241403(R).
ISSN 0163-1829
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.
Vol. 86
(2012)
Issue 20
.
- 201109(R).
ISSN 0163-1829
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.
Vol. 108
(2012)
Issue 14
.
- 146401.
ISSN 1079-7114
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.
Vol. 51
(2012)
Issue 46
.
- pp. 11473-11477.
ISSN 1521-3773
DOI: https://doi.org/10.1002/anie.201205078
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.
Vol. 137
(2012)
Issue 6
.
- 064117.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4742763
Hofmann, D. ; Klüpfel, S. ; Klüpfel, P. ; Kümmel, Stephan:
Using complex degrees of freedom in the Kohn-Sham self-interaction correction.
In: Physical Review A.
Vol. 85
(2012)
Issue 6
.
- 062514.
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.85.062514
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.
Vol. 133
(2011)
Issue 46
.
- pp. 18634-18645.
ISSN 1520-5126
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.
Vol. 134
(2011)
Issue 15
.
- 151101.
ISSN 0021-9606
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.
Vol. 83
(2011)
Issue 6
.
- 062512.
ISSN 1094-1622
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.
Vol. 115
(2011)
Issue 14
.
- pp. 6694-6702.
ISSN 1932-7455
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.
Vol. 107
(2011)
Issue 19
.
- 193002.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.107.193002
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.
Vol. 82
(2010)
Issue 1
.
- 012509.
ISSN 1094-1622
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.
Vol. 82
(2010)
Issue 12
.
- 129903.
ISSN 0163-1829
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.
Vol. 82
(2010)
Issue 15
.
- 155206.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.82.155206
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.
Vol. 80
(2009)
Issue 16
.
- 161204(R).
ISSN 0163-1829
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.
Vol. 131
(2009)
Issue 3
.
- 034310.
ISSN 0021-9606
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.
Vol. 5
(2009)
Issue 7
.
- pp. 1731-1740.
ISSN 1549-9626
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.
Vol. 79
(2009)
Issue 5
.
- 052503.
ISSN 1094-1622
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.
Vol. 11
(2009)
Issue 22
.
- pp. 4631-4639.
ISSN 1463-9084
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.
Vol. 5
(2009)
Issue 4
.
- pp. 712-718.
ISSN 1549-9626
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.
Vol. 80
(2009)
Issue 1
.
- 012514.
ISSN 1094-1622
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.
Vol. 79
(2009)
Issue 20
.
- 201205(R).
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.79.201205
Thiele, M. ; Gross, E. K. U. ; Kümmel, Stephan:
Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory.
In: Physical Review Letters.
Vol. 100
(2008)
Issue 15
.
- 153004.
ISSN 1079-7114
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.
Vol. 77
(2008)
Issue 16
.
- 165106.
ISSN 0163-1829
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.
Vol. 100
(2008)
Issue 13
.
- 133004.
ISSN 1079-7114
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.
Vol. 77
(2008)
Issue 24
.
- 245107.
ISSN 0163-1829
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.
Vol. 80
(2008)
Issue 1
.
- pp. 3-60.
ISSN 1539-0756
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.
Vol. 129
(2008)
Issue 1
.
- 014110.
ISSN 0021-9606
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.
Vol. 84
(2008)
Issue 4
.
- 43001.
ISSN 1286-4854
DOI: https://doi.org/10.1209/0295-5075/84/43001
de Wijn, Astrid S. ; Kümmel, Stephan ; Lein, Manfred:
Numerical aspects of real-space approaches to strong-field electron dynamics.
In: Journal of Computational Physics.
Vol. 226
(2007)
Issue 1
.
- pp. 89-103.
ISSN 1090-2716
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.
Vol. 76
(2007)
Issue 3
.
- 035413.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.76.035413
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.
Vol. 75
(2007)
Issue 5
.
- 050501(R).
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.75.050501
Kümmel, Stephan ; Kronik, Leeor:
Hyperpolarizabilities of molecular chains : A real-space approach.
In: Computational Materials Science.
Vol. 35
(2006)
Issue 3
.
- pp. 321-326.
ISSN 1879-0801
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.
Vol. 74
(2006)
Issue 2
.
- 022511.
ISSN 1094-1622
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.
Vol. 73
(2006)
Issue 20
.
- 205407.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.73.205407
Mundt, Michael ; Kümmel, Stephan:
Derivative Discontinuities in Time-Dependent Density-Functional Theory.
In: Physical Review Letters.
Vol. 95
(2005)
Issue 20
.
- 203004.
ISSN 1079-7114
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.
Vol. 26
(2005)
.
ISSN 1861-1869
Lein, Manfred ; Kümmel, Stephan:
Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics.
In: Physical Review Letters.
Vol. 94
(2005)
Issue 14
.
- 143003.
ISSN 1079-7114
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.
Vol. 26
(2005)
.
ISSN 1861-1869
Kümmel, Stephan:
Damped gradient iteration and multigrid relaxation : tools for electronic structure calculations using orbital density-functionals.
In: Journal of Computational Physics.
Vol. 201
(2004)
Issue 1
.
- pp. 333-343.
ISSN 1090-2716
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.
Vol. 93
(2004)
Issue 21
.
- 213002.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.93.213002
Kümmel, Stephan ; Perdew, J. P.:
Kohn-Sham exact-exchange for atoms and clusters.
In: Abstracts of Papers of the American Chemical Society.
Vol. 225
(2003)
.
ISSN 0065-7727
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.
Vol. 68
(2003)
Issue 3
.
- 035103.
ISSN 0163-1829
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.
Vol. 90
(2003)
Issue 4
.
- 043004.
ISSN 1079-7114
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.
Vol. 101
(2003)
Issue 9
.
- pp. 1363-1368.
ISSN 1362-3028
DOI: https://doi.org/10.1080/0026897031000094506
Kümmel, Stephan:
Constructing the Kohn-Sham potential for orbital dependent functionals.
In: Abstracts of Papers of the American Chemical Society.
Vol. 223
(2002)
.
ISSN 0065-7727
Kümmel, Stephan ; Andrae, K. ; Reinhard, P.-G.:
Collectivity in the optical response of small metal clusters.
In: Applied Physics B.
Vol. 73
(2001)
Issue 4
.
- pp. 293-297.
ISSN 1432-0649
DOI: https://doi.org/10.1007/s003400100679
Kümmel, Stephan ; Brack, M.:
Quantum fluid dynamics from density-functional theory.
In: Physical Review A.
Vol. 64
(2001)
Issue 2
.
- 022506.
ISSN 1094-1622
DOI: https://doi.org/10.1103/PhysRevA.64.022506
Kümmel, Stephan ; Brack, M. ; Reinhard, P.-G.:
Ionic and electronic structure of sodium clusters up to N=59.
In: Physical Review B.
Vol. 62
(2000)
Issue 11
.
- pp. 7602-7613.
ISSN 0163-1829
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.
Vol. 11
(2000)
Issue 2
.
- pp. 239-245.
ISSN 1434-6079
DOI: https://doi.org/10.1007/s100530070089
Kümmel, Stephan ; Akola, J. ; Manninen, M.:
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability.
In: Physical Review Letters.
Vol. 84
(2000)
Issue 17
.
- pp. 3827-3830.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.84.3827
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.
Vol. 9
(1999)
Issue 1
.
- pp. 111-117.
ISSN 1434-6079
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.
Vol. 9
(1999)
Issue 1
.
- pp. 149-152.
ISSN 1434-6079
DOI: https://doi.org/10.1007/s100530050416
Kümmel, Stephan ; Brack, M. ; Reinhard, P.-G.:
Ionic structure and photoabsorption in medium-sized sodium clusters.
In: Physical Review B.
Vol. 58
(1998)
Issue 4
.
- R1774-R1777.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.58.R1774
Article in a book
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.
(ed.):
Advances In Atomic, Molecular, and Optical Physics. Volume 64. -
London
: Academic Press
,
2015
. - pp. 143-151
ISBN 978-0-12-802127-9
DOI: https://doi.org/10.1016/bs.aamop.2015.06.006
Kronik, Leeor ; Kümmel, Stephan:
Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory.
In: Di Valentin, Cristiana ; Botti, Silvana ; Cococcioni, Matteo
(ed.):
First Principles Approaches to Spectroscopic Properties of Complex Materials. -
Berlin
: Springer
,
2014
. - pp. 137-191
. - (Topics in Current Chemistry
; 347
)
ISBN 978-3-642-55068-3
DOI: https://doi.org/10.1007/128_2013_522
Kümmel, Stephan:
Orbital Functionals.
In: Marques, Miguel A. L. ; Maitra, Neepa T. ; Nogueira, Fernando M. S. ; Gross, Eberhard K. U. ; Rubio, Angel
(ed.):
Fundamentals of Time-Dependent Density Functional Theory. -
Berlin
: Springer
,
2012
. - pp. 125-138
. - (Lecture Notes in Physics
; 837
)
ISBN 978-3-642-23518-4
DOI: https://doi.org/10.1007/978-3-642-23518-4
Körzdörfer, T. ; Kümmel, Stephan:
Self-Interaction Correction in the Kohn-Sham Framework.
In: Roy, Amlan K.
(ed.):
Theoretical and computational developments in modern density functional theory. -
New York
: Nova Science Publishers
,
2012
. - pp. 211-222
ISBN 978-1-61942-778-5
Perdew, John P. ; Tao, Jianmin ; Kümmel, Stephan:
Uniform Density Limit of Exchange-Correlation Energy Functionals.
In: Wilson, Angela K. ; Peterson, Kirk A.
(ed.):
Electron Correlation Methodology. -
Washington
: American Chemical Society
,
2007
. - pp. 13-25
. - (ACS Symposium Series
; 958
)
ISBN 978-0-8412-2076-8
DOI: https://doi.org/10.1021/bk-2007-0958.ch002
Doctoral thesis
Kümmel, Stephan:
Structural and Optical Properties of Sodium Clusters studied in Density Functional Theory.
Berlin
:
Logos Verlag
,
2000
. - II, 118 p.
ISBN 3-89722-444-5
(
Doctoral thesis,
2000, Universität Regensburg)
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