S. Kümmel

发表

Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2.

R. Cogdell, A. Roszak, A. Gardiner, 2019, The Journal of chemical physics.

Linear response time-dependent density functional theory without unoccupied states: The Kohn-Sham-Sternheimer scheme revisited.

Fabian Hofmann, I. Schelter, S. Kümmel, 2018, The Journal of chemical physics.

Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics.

I. Schelter, S. Kümmel, 2018, Journal of chemical theory and computation.

Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange.

Stephan Kümmel, J. Perdew, S. Kümmel, 2003, Physical review letters.

Orbital-dependent density functionals: Theory and applications

L. Kronik, S. Kümmel, 2008 .

Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals

S. Kümmel, 2004 .

H2-Generation from Alcohols by the MOF-Based Noble Metal-Free Photocatalyst Ni/CdS/TiO2@MIL-101

N. de Jonge, S. Kümmel, A. Verch, 2019, Australian Journal of Chemistry.

Uniform density limit of exchange-correlation energy functionals

J. Perdew, J. Tao, S. Kümmel, 2007 .

One- and many-electron self-interaction error in local and global hybrid functionals

S. Kümmel, T. Schmidt, 2016 .

Emitting Species of Poly(3-hexylthiophene): From Single, Isolated Chains to Bulk

R. Hildner, J. Köhler, M. Thelakkat, 2016 .

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

R. Baer, L. Kronik, J. Neaton, 2014, Journal of chemical theory and computation.

Using complex degrees of freedom in the Kohn-Sham self-interaction correction

S. Kümmel, Simon Klüpfel, D. Hofmann, 2012 .

Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption

M. Thelakkat, S. Kümmel, T. Körzdörfer, 2013 .

Ni/Pd@MIL-101: synergistic catalysis with cavity-conform Ni/Pd nanoparticles.

S. Kümmel, N. Miyajima, R. Albuquerque, 2012, Angewandte Chemie.

A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.

L. Kronik, A. Makmal, S. Kümmel, 2014, The Journal of chemical physics.

Dielectric Screening Meets Optimally Tuned Density Functionals

L. Kronik, S. Kümmel, 2018, Advanced materials.

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

L. Kronik, S. Kümmel, N. Marom, 2010 .

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

L. Kronik, S. Kümmel, N. Marom, 2009 .

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

S. Kümmel, T. Körzdörfer, 2010 .

Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange.

J. Perdew, S. Kümmel, 2002, Physical review letters.

Analyzing Excitation-Energy Transfer Based on the Time-Dependent Density Functional Theory in Real Time.

I. Schelter, S. Kümmel, T. Trepl, 2022, Journal of chemical theory and computation.

Frequencies, times, and forces in the dynamics of Na clusters

F. Calvayrac, S. Kümmel, C. Ullrich, 1999 .

Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units

L. Kronik, A. Natan, S. Kümmel, 2011, Journal of the American Chemical Society.

Self-interaction correction in a real-time Kohn-Sham scheme: access to difficult excitations in time-dependent density functional theory.

S. Kümmel, D. Hofmann, 2012, The Journal of chemical physics.

Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.

L. Kronik, S. Kümmel, T. Schmidt, 2015, The Journal of chemical physics.

One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation.

L. Kronik, S. Kümmel, T. Schmidt, 2014, Physical chemistry chemical physics : PCCP.

Orbital localization, charge transfer, and band gaps in semilocal density-functional theory.

R. Armiento, S. Kümmel, 2013, Physical review letters.

Pump-probe photoemission simulated in real time: Revealing many-particle signatures

S. Kümmel, Sebastian Hammon, 2021, Physical Review A.

Structure and optic response of the Na9+ and Na55+ clusters

S. Kümmel, M. Brack, P. Reinhard, 1999 .

Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut

J. Perdew, S. Kümmel, 2003, physics/0301039.

Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

S. Kümmel, M. Thiele, 2014 .

Kohn-Sham self-interaction correction in real time.

S. Kümmel, T. Körzdörfer, D. Hofmann, 2012, Physical review letters.

Adiabatic approximation in nonperturbative time-dependent density-functional theory.

E K U Gross, E. Gross, S. Kümmel, 2008, Physical review letters.

Efficiently evaluating the Krieger-Li-Iafrate and common-energy-denominator approximations in the frequency-dependent Sternheimer scheme

I. Schelter, S. Kümmel, F. Hofmann, 2019, Physical Review A.

Revealing the field-counteracting term in the exact Kohn-Sham correlation potential

A. Kaiser, S. Kümmel, 2018, Physical Review A.

On the challenge to improve the density response with unusual gradient approximations

R. Armiento, S. Kümmel, F. Hofmann, 2018, The European Physical Journal B.

Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met

Stephan Kümmel, S. Kümmel, 2017 .

Tuned range separated hybrid functionals for solvated low bandgap oligomers.

T. B. de Queiroz, S. Kümmel, Thiago Branquinho de Queiroz, 2015, The Journal of chemical physics.

Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: exploring range-separation tuning.

T. B. de Queiroz, S. Kümmel, Thiago Branquinho de Queiroz, 2014, The Journal of chemical physics.

Self-interaction correction and the optimized effective potential.

M. Mundt, S. Kümmel, T. Körzdörfer, 2008, The Journal of chemical physics.

Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional.

L. Kronik, S. Kümmel, 2020, Physical chemistry chemical physics : PCCP.

Hydrodynamic perspective on memory in time-dependent density-functional theory

S. Kümmel, M. Thiele, 2009 .

Understanding Primary Charge Separation in the Heliobacterial Reaction Center.

Johannes M. Foerster, S. Kümmel, Moritz Brütting, 2023, The journal of physical chemistry letters.

Visible Light‐driven Dehydrogenation of Benzylamine under Liberation of H2

L. Kador, S. Kümmel, R. Kempe, 2020, ChemCatChem.

Gas-phase valence-electron photoemission spectroscopy using density functional theory.

L. Kronik, S. Kümmel, 2014, Topics in current chemistry.

Energy transfer and Förster’s dipole coupling approximation investigated in a real-time Kohn-Sham scheme

S. Kümmel, T. Körzdörfer, D. Hofmann, 2010 .

Fluorescence quenching in an organic donor-acceptor dyad: a first principles study.

S. Tretiak, S. Kümmel, T. Körzdörfer, 2009, The Journal of chemical physics.

Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

A. Schöll, P. Puschnig, S. Kümmel, 2014 .

The Influence of One-Electron Self-Interaction on d-Electrons

Tobias Schmidt, Stephan Kümmel, S. Kümmel, 2016, Comput..

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional.

R. Armiento, S. Kümmel, A. Karolewski, 2009, Journal of chemical theory and computation.

Derivative discontinuities in time-dependent density-functional theory.

M. Mundt, S. Kümmel, 2005, Physical Review Letters.

Electrical response of molecular chains from density functional theory.

J. Perdew, L. Kronik, S. Kümmel, 2004, Physical review letters.

Exact time-dependent exchange-correlation potentials for strong-field electron dynamics.

M. Lein, S. Kümmel, 2005, Physical review letters.

Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation

S. Kümmel, Thilo Aschebrock, 2019, Physical Review Research.

Communication: Tailoring the optical gap in light-harvesting molecules.

R. Baer, S. Kümmel, R. Baer, 2011, The Journal of chemical physics.

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

R. Armiento, S. Kümmel, T. Körzdörfer, 2008 .

Numerical aspects of real-space approaches to strong-field electron dynamics

Manfred Lein, Astrid S. de Wijn, Stephan Kümmel, 2007, J. Comput. Phys..

The Electronic Structure of Gold−Platinum Nanoparticles: Collecting Clues for Why They Are Special

S. Kümmel, L. Leppert, 2011 .

First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation

S. Kümmel, Timo Lebeda, Thilo Aschebrock, 2022, Physical Review Research.

First Principles Calculations of Charge Transfer Excitations in Polymer–Fullerene Complexes: Influence of Excess Energy

R. Friend, X. Blase, I. Duchemin, 2015 .

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights.

S. Kümmel, H. Bahmann, Moritz Brütting, 2022, The Journal of chemical physics.

Optical absorption in donor-acceptor polymers--alternating vs. random.

M. Thelakkat, S. Kümmel, Anne Neubig, 2013, Physical chemistry chemical physics : PCCP.

Using optimally tuned range separated hybrid functionals in ground-state calculations: consequences and caveats.

Leeor Kronik, Stephan Kümmel, L. Kronik, 2013, The Journal of chemical physics.

Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time.

S. Kümmel, M. Thiele, 2009, Physical chemistry chemical physics : PCCP.

Investigating Primary Charge Separation in the Reaction Center of Heliobacterium modesticaldum.

Johannes M. Foerster, S. Kümmel, Moritz Brütting, 2021, The journal of physical chemistry. B.

Exploring local range separation: The role of spin scaling and one-electron self-interaction.

S. Kümmel, Thilo Aschebrock, 2019, The Journal of chemical physics.

Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt

A. Foster, S. Kümmel, R. Albuquerque, 2013 .

Photoelectron spectra of sodium clusters : The problem of interpreting kohn-sham eigenvalues

M. Moseler, M. Mundt, S. Kümmel, 2006 .

The use of ultrasonic cavitation for near-surface structuring of robust and low-cost AlNi catalysts for hydrogen production

P. Fratzl, Y. Avadhut, L. Dubrovinsky, 2015 .

Determining excitation-energy transfer times and mechanisms from stochastic time-dependent density functional theory.

H. Appel, M. Di Ventra, S. Kümmel, 2013, The journal of physical chemistry. B.

Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN.

S. Kümmel, R. Albuquerque, R. Kempe, 2016, Physical chemistry chemical physics : PCCP.

Ground State Bleaching at Donor–Acceptor Interfaces

A. Köhler, S. Kümmel, C. Schwarz, 2014 .

Hydrogen binding energies and electronic structure of Ni-Pd particles: a clue to their special catalytic properties.

S. Kümmel, R. Kempe, L. Leppert, 2015, Physical chemistry chemical physics : PCCP.

Combining Metal Nanoparticles with an Ir(III) Photosensitizer

J. Senker, S. Kümmel, G. Hörner, 2021, The Journal of Physical Chemistry C.

Self-interaction correction, electrostatic, and structural influences on time-dependent density functional theory excitations of bacteriochlorophylls from the light-harvesting complex 2.

I. Schelter, Johannes M. Foerster, S. Kümmel, 2020, The Journal of chemical physics.

Molecular excitations from meta-generalized gradient approximations in the Kohn-Sham scheme.

S. Kümmel, F. Hofmann, 2020, The Journal of chemical physics.

Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission: The Importance of The Final State.

A. Schöll, I. Schelter, S. Kümmel, 2016, Physical review letters.

Electron-Vibration Coupling in Molecular Materials: Assignment of Vibronic Modes from Photoelectron Momentum Mapping.

A. Schöll, C. Tusche, S. Kümmel, 2016, Physical review letters.

Catalytic activity of nanoalloys from gold and palladium.

M. Albrecht, Yan Lu, M. Ballauff, 2012, Physical chemistry chemical physics : PCCP.

Magnetic moment quenching in small Pd clusters in solution

S. Kümmel, Sebastian Hammon, L. Leppert, 2021, The European Physical Journal D.

Collectivity in the optical response. of small metal clusters

S. Kümmel, P. Reinhard, K. Andrae, 2001, physics/0108071.

Meta-generalized gradient approximations in time dependent generalized Kohn-Sham theory: Importance of the current density correction.

I. Schelter, S. Kümmel, Thilo Aschebrock, 2023, The Journal of chemical physics.

Right band gaps for the right reason at low computational cost with a meta-GGA

S. Kümmel, Timo Lebeda, Thilo Aschebrock, 2023, Physical Review Materials.

Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides.

Mário R. G. Marques, I. Schelter, Johannes M. Foerster, 2022, The Journal of chemical physics.

Hydrogen binding energies and electronic structure of Ni-Pd particles: a clue to their special catalytic properties.

S. Kümmel, R. Kempe, Linn Leppert, 2015, Physical chemistry chemical physics : PCCP.

Optical absorption in donor-acceptor polymers--alternating vs. random.

M. Thelakkat, S. Kümmel, Anne Neubig, 2013, Physical chemistry chemical physics : PCCP.