Perspective: Fundamental aspects of time-dependent density functional theory
- Authors:
-
- Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1256147
- Grant/Contract Number:
- SC0008623
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 22; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Maitra, Neepa T. Perspective: Fundamental aspects of time-dependent density functional theory. United States: N. p., 2016.
Web. doi:10.1063/1.4953039.
Maitra, Neepa T. Perspective: Fundamental aspects of time-dependent density functional theory. United States. https://doi.org/10.1063/1.4953039
Maitra, Neepa T. Tue .
"Perspective: Fundamental aspects of time-dependent density functional theory". United States. https://doi.org/10.1063/1.4953039.
@article{osti_1256147,
title = {Perspective: Fundamental aspects of time-dependent density functional theory},
author = {Maitra, Neepa T.},
abstractNote = {},
doi = {10.1063/1.4953039},
journal = {Journal of Chemical Physics},
number = 22,
volume = 144,
place = {United States},
year = {Tue Jun 14 00:00:00 EDT 2016},
month = {Tue Jun 14 00:00:00 EDT 2016}
}
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Works referenced in this record:
Bremsverm�gen von Atomen mit mehreren Elektronen
journal, May 1933
- Bloch, F.
- Zeitschrift f�r Physik, Vol. 81, Issue 5-6
A Brief Compendium of Time-Dependent Density Functional Theory
journal, July 2013
- Ullrich, Carsten A.; Yang, Zeng-hui
- Brazilian Journal of Physics, Vol. 44, Issue 1
Molecular excitation energies from time-dependent density functional theory
journal, April 2000
- Grabo, T.; Petersilka, M.; Gross, E. K. U.
- Journal of Molecular Structure: THEOCHEM, Vol. 501-502
Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions
journal, November 1954
- Sternheimer, R. M.
- Physical Review, Vol. 96, Issue 4
Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory
journal, February 2015
- Wopperer, P.; Dinh, P. M.; Reinhard, P. -G.
- Physics Reports, Vol. 562
Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
journal, July 2004
- Gritsenko, Oleg; Baerends, Evert Jan
- The Journal of Chemical Physics, Vol. 121, Issue 2
Coherent phonon generation in time-dependent density functional theory
journal, October 2010
- Shinohara, Y.; Yabana, K.; Kawashita, Y.
- Physical Review B, Vol. 82, Issue 15
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
journal, May 2013
- Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan
- The Journal of Chemical Physics, Vol. 138, Issue 20
Local density-functional theory of frequency-dependent linear response
journal, December 1985
- Gross, E. K. U.; Kohn, Walter
- Physical Review Letters, Vol. 55, Issue 26
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
journal, December 2012
- Elliott, P.; Fuks, J. I.; Rubio, A.
- Physical Review Letters, Vol. 109, Issue 26
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory
journal, July 2014
- Ruggenthaler, Michael; Flick, Johannes; Pellegrini, Camilla
- Physical Review A, Vol. 90, Issue 1
Key Concepts in Time-Dependent Density-Functional Theory
journal, June 2001
- Van Leeuwen, Robert
- International Journal of Modern Physics B, Vol. 15, Issue 14
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory
journal, February 2012
- Raghunathan, Shampa; Nest, Mathias
- Journal of Chemical Theory and Computation, Vol. 8, Issue 3
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
journal, June 2005
- Maitra, Neepa T.
- The Journal of Chemical Physics, Vol. 122, Issue 23
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
journal, October 2005
- Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V.
- Physical Review Letters, Vol. 95, Issue 16
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
journal, October 2011
- Sharma, S.; Dewhurst, J. K.; Sanna, A.
- Physical Review Letters, Vol. 107, Issue 18
Density-functional theory of many-electron systems subjected to time-dependent electric and magnetic fields
journal, August 1988
- Ghosh, Swapan K.; Dhara, Asish K.
- Physical Review A, Vol. 38, Issue 3
Causality and Symmetry in Time-Dependent Density-Functional Theory
journal, February 1998
- van Leeuwen, Robert
- Physical Review Letters, Vol. 80, Issue 6
Density-potential mappings in quantum dynamics
journal, May 2012
- Ruggenthaler, M.; Giesbertz, K. J. H.; Penz, M.
- Physical Review A, Vol. 85, Issue 5
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
journal, June 2015
- Curchod, Basile F. E.; Penfold, Thomas J.; Rothlisberger, Ursula
- ChemPhysChem, Vol. 16, Issue 10
Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
journal, April 2015
- Rigamonti, Santiago; Botti, Silvana; Veniard, Valérie
- Physical Review Letters, Vol. 114, Issue 14
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
journal, July 1996
- Bauernschmitt, Rüdiger; Ahlrichs, Reinhart
- Chemical Physics Letters, Vol. 256, Issue 4-5
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982
- Perdew, John P.; Parr, Robert G.; Levy, Mel
- Physical Review Letters, Vol. 49, Issue 23
Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory
journal, February 2008
- Wijewardane, H. O.; Ullrich, C. A.
- Physical Review Letters, Vol. 100, Issue 5
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory
journal, August 2014
- Zhang, Xing; Herbert, John M.
- The Journal of Chemical Physics, Vol. 141, Issue 6
Time-dependent density-functional theory for open systems
journal, May 2007
- Zheng, Xiao; Wang, Fan; Yam, Chi Yung
- Physical Review B, Vol. 75, Issue 19
Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory
journal, October 2012
- Castro, A.; Werschnik, J.; Gross, E. K. U.
- Physical Review Letters, Vol. 109, Issue 15
Adiabatic Approximation of the Correlation Function in the Density-Functional Treatment of Ionization Processes
journal, November 2006
- Wilken, F.; Bauer, D.
- Physical Review Letters, Vol. 97, Issue 20
Schrödinger fluid dynamics of many‐electron systems in a time‐dependent density‐functional framework
journal, July 1982
- Deb, B. M.; Ghosh, S. K.
- The Journal of Chemical Physics, Vol. 77, Issue 1
Double excitations in finite systems
journal, January 2009
- Romaniello, P.; Sangalli, D.; Berger, J. A.
- The Journal of Chemical Physics, Vol. 130, Issue 4
Transport properties and a current-functional theory in the linear-response regime
journal, May 1989
- Ng, Tai Kai
- Physical Review Letters, Vol. 62, Issue 20
Visual degradation in Leonardo da Vinci's iconic self-portrait: A nanoscale study
journal, June 2014
- Conte, A. Mosca; Pulci, O.; Misiti, M. C.
- Applied Physics Letters, Vol. 104, Issue 22
Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006
- Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason
- Molecular Physics, Vol. 104, Issue 5-7
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory
journal, July 2003
- Sottile, Francesco; Olevano, Valerio; Reining, Lucia
- Physical Review Letters, Vol. 91, Issue 5
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
journal, November 2006
- Neaton, J. B.; Hybertsen, Mark S.; Louie, Steven G.
- Physical Review Letters, Vol. 97, Issue 21
Time-dependent deformation functional theory
journal, March 2007
- Tokatly, I. V.
- Physical Review B, Vol. 75, Issue 12
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
journal, May 1995
- Gonze, X.; Ghosez, Ph.; Godby, R. W.
- Physical Review Letters, Vol. 74, Issue 20
Two-electron Rabi oscillations in real-time time-dependent density-functional theory
journal, November 2014
- Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.
- The Journal of Chemical Physics, Vol. 141, Issue 18
Time-Dependent Density-Functional Theory in the Linear-Response Regime
journal, December 1987
- Ng, Tai Kai; Singwi, K. S.
- Physical Review Letters, Vol. 59, Issue 23
Progress in Time-Dependent Density-Functional Theory
journal, May 2012
- Casida, M. E.; Huix-Rotllant, M.
- Annual Review of Physical Chemistry, Vol. 63, Issue 1
Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996
- Seidl, A.; Görling, A.; Vogl, P.
- Physical Review B, Vol. 53, Issue 7
Excitation energies in density functional theory: An evaluation and a diagnostic test
journal, January 2008
- Peach, Michael J. G.; Benfield, Peter; Helgaker, Trygve
- The Journal of Chemical Physics, Vol. 128, Issue 4
On the determination of excitation energies using density functional theory
journal, January 2000
- Tozer, David J.; Handy, Nicholas C.
- Physical Chemistry Chemical Physics, Vol. 2, Issue 10
Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO 2 (110)
journal, July 2013
- Migani, Annapaola; Mowbray, Duncan J.; Iacomino, Amilcare
- Journal of the American Chemical Society, Vol. 135, Issue 31
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system
journal, March 2013
- Andrea Rozzi, Carlo; Maria Falke, Sarah; Spallanzani, Nicola
- Nature Communications, Vol. 4, Issue 1
Real-time, real-space implementation of the linear response time-dependent density-functional theory
journal, April 2006
- Yabana, K.; Nakatsukasa, T.; Iwata, J. -I.
- physica status solidi (b), Vol. 243, Issue 5
Current densities in density-functional theory
journal, September 2013
- Lieb, Elliott H.; Schrader, Robert
- Physical Review A, Vol. 88, Issue 3
Time-dependent density functional theory of high-intensity short-pulse laser irradiation on insulators
journal, November 2015
- Sato, S. A.; Yabana, K.; Shinohara, Y.
- Physical Review B, Vol. 92, Issue 20
Electron dynamics with real-time time-dependent density functional theory
journal, February 2016
- Provorse, Makenzie R.; Isborn, Christine M.
- International Journal of Quantum Chemistry, Vol. 116, Issue 10
Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
journal, January 2010
- Yuen-Zhou, Joel; Tempel, David G.; Rodríguez-Rosario, César A.
- Physical Review Letters, Vol. 104, Issue 4
The calculations of excited-state properties with Time-Dependent Density Functional Theory
journal, January 2013
- Adamo, Carlo; Jacquemin, Denis
- Chem. Soc. Rev., Vol. 42, Issue 3
Charge Resonance Enhanced Ionization of Probed by Laser Coulomb Explosion Imaging
journal, August 2011
- Bocharova, Irina; Karimi, Reza; Penka, Emmanuel F.
- Physical Review Letters, Vol. 107, Issue 6
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
journal, August 2009
- Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 9
Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline
journal, October 2008
- Mitrić, Roland; Werner, Ute; Bonačić-Koutecký, Vlasta
- The Journal of Chemical Physics, Vol. 129, Issue 16
Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
journal, February 2005
- Casida, Mark E.
- The Journal of Chemical Physics, Vol. 122, Issue 5
Many-body quantum dynamics from the density
journal, February 2013
- Nielsen, S. E. B.; Ruggenthaler, M.; van Leeuwen, R.
- EPL (Europhysics Letters), Vol. 101, Issue 3
Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
journal, December 2015
- Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 50
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
journal, October 1999
- Tozer, David J.; Amos, Roger D.; Handy, Nicholas C.
- Molecular Physics, Vol. 97, Issue 7
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition
journal, May 2015
- Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D.
- Physical Review Letters, Vol. 114, Issue 18
High-order harmonic generation from silver clusters: Laser-frequency dependence and the screening effect of electrons
journal, October 2004
- Nobusada, Katsuyuki; Yabana, Kazuhiro
- Physical Review A, Vol. 70, Issue 4
Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective
journal, March 2009
- Prezhdo, Oleg V.; Duncan, Walter R.; Prezhdo, Victor V.
- Progress in Surface Science, Vol. 84, Issue 1-2
Spin-multiplet energies from time-dependent density functional theory
journal, January 1996
- Petersilka, M.; Gross, E. K. U.
- International Journal of Quantum Chemistry, Vol. 60, Issue 7
Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory
journal, July 2013
- Kurth, S.; Stefanucci, G.
- Physical Review Letters, Vol. 111, Issue 3
Propagation of initially excited states in time-dependent density-functional theory
journal, May 2012
- Elliott, Peter; Maitra, Neepa T.
- Physical Review A, Vol. 85, Issue 5
Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics
journal, April 2005
- Lein, Manfred; Kümmel, Stephan
- Physical Review Letters, Vol. 94, Issue 14
Density functional theory of time-dependent phenomena
book, January 1996
- Gross, E. K. U.; Dobson, J. F.; Petersilka, M.
- Topics in Current Chemistry
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance
journal, January 2010
- Send, Robert; Furche, Filipp
- The Journal of Chemical Physics, Vol. 132, Issue 4
Exchange-correlation potential with correct asymptotic behavior
journal, April 1994
- van Leeuwen, R.; Baerends, E. J.
- Physical Review A, Vol. 49, Issue 4
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
journal, September 2008
- Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula
- The Journal of Chemical Physics, Vol. 129, Issue 12
Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory
journal, April 2015
- Ruggenthaler, Michael; Penz, Markus; van Leeuwen, Robert
- Journal of Physics: Condensed Matter, Vol. 27, Issue 20
Correlation in time-dependent density-functional theory
journal, July 2002
- Hessler, Paul; Maitra, Neepa T.; Burke, Kieron
- The Journal of Chemical Physics, Vol. 117, Issue 1
A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
journal, November 1998
- Wiberg, Kenneth B.; Stratmann, R. Eric; Frisch, Michael J.
- Chemical Physics Letters, Vol. 297, Issue 1-2
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
journal, December 2006
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 110, Issue 49
Time-Dependent Optimized Effective Potential
journal, February 1995
- Ullrich, C. A.; Gossmann, U. J.; Gross, E. K. U.
- Physical Review Letters, Vol. 74, Issue 6
Collective intersubband transitions in quantum wells: A comparative density-functional study
journal, December 1998
- Ullrich, C. A.; Vignale, G.
- Physical Review B, Vol. 58, Issue 23
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
journal, December 2003
- Tozer, David J.
- The Journal of Chemical Physics, Vol. 119, Issue 24
Double excitations within time-dependent density functional theory linear response
journal, April 2004
- Maitra, Neepa T.; Zhang, Fan; Cave, Robert J.
- The Journal of Chemical Physics, Vol. 120, Issue 13
Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
journal, June 2009
- Ruggenthaler, M.; Bauer, D.
- Physical Review Letters, Vol. 102, Issue 23
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory
journal, January 2002
- Reining, Lucia; Olevano, Valerio; Rubio, Angel
- Physical Review Letters, Vol. 88, Issue 6
Time-Dependent Density Functional Theory Beyond the Adiabatic Local Density Approximation
journal, December 1997
- Vignale, G.; Ullrich, C. A.; Conti, S.
- Physical Review Letters, Vol. 79, Issue 24
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
journal, March 2009
- Stein, Tamar; Kronik, Leeor; Baer, Roi
- Journal of the American Chemical Society, Vol. 131, Issue 8
Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
journal, November 2011
- Huix-Rotllant, Miquel; Ipatov, Andrei; Rubio, Angel
- Chemical Physics, Vol. 391, Issue 1
Molecular effects in the ionization of , , and by intense laser fields
journal, January 2005
- Dundas, Daniel; Rost, Jan M.
- Physical Review A, Vol. 71, Issue 1
Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT
journal, September 2015
- Krieger, K.; Dewhurst, J. K.; Elliott, P.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10
Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of in intense laser fields
journal, November 2001
- Chu, Xi; Chu, Shih-I
- Physical Review A, Vol. 64, Issue 6
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004
- Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
- Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
Perspectives on double-excitations in TDDFT
journal, November 2011
- Elliott, Peter; Goldson, Sharma; Canahui, Chris
- Chemical Physics, Vol. 391, Issue 1
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory
journal, September 1996
- Vignale, G.; Kohn, Walter
- Physical Review Letters, Vol. 77, Issue 10
On nonadiabatic coupling vectors in time-dependent density functional theory
journal, January 2009
- Tavernelli, Ivano; Curchod, Basile F. E.; Rothlisberger, Ursula
- The Journal of Chemical Physics, Vol. 131, Issue 19
Time-dependent partition-free approach in resonant tunneling systems
journal, May 2004
- Stefanucci, Gianluca; Almbladh, Carl-Olof
- Physical Review B, Vol. 69, Issue 19
Comment on “Critique of the foundations of time-dependent density-functional theory”
journal, November 2008
- Maitra, Neepa T.; van Leeuwen, Robert; Burke, Kieron
- Physical Review A, Vol. 78, Issue 5
Stochastic Time-Dependent Current-Density-Functional Theory
journal, June 2007
- Di Ventra, Massimiliano; D’Agosta, Roberto
- Physical Review Letters, Vol. 98, Issue 22
Harmonic-Potential Theorem: Implications for Approximate Many-Body Theories
journal, October 1994
- Dobson, John F.
- Physical Review Letters, Vol. 73, Issue 16
Many-Body Diagrammatic Expansion in a Kohn-Sham Basis: Implications for Time-Dependent Density Functional Theory of Excited States
journal, March 2001
- Tokatly, I. V.; Pankratov, O.
- Physical Review Letters, Vol. 86, Issue 10
A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene
journal, May 2004
- Cave, Robert J.; Zhang, Fan; Maitra, Neepa T.
- Chemical Physics Letters, Vol. 389, Issue 1-3
Control and analysis of single-determinant electron dynamics
journal, May 2012
- Ramakrishnan, Raghunathan; Nest, Mathias
- Physical Review A, Vol. 85, Issue 5
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
First-principles evaluation of dynamical response and plasmon dispersion in metals
journal, June 1993
- Quong, Andrew A.; Eguiluz, Adolfo G.
- Physical Review Letters, Vol. 70, Issue 25
Time-dependent electron localization function
journal, January 2005
- Burnus, T.; Marques, M. A. L.; Gross, E. K. U.
- Physical Review A, Vol. 71, Issue 1
Charge transfer in time-dependent density-functional theory: Insights from the asymmetric Hubbard dimer
journal, June 2014
- Fuks, J. I.; Maitra, N. T.
- Physical Review A, Vol. 89, Issue 6
Attosecond physics
journal, February 2009
- Krausz, Ferenc; Ivanov, Misha
- Reviews of Modern Physics, Vol. 81, Issue 1
Non- -representability of currents in time-dependent many-particle systems
journal, June 2005
- D’Agosta, Roberto; Vignale, Giovanni
- Physical Review B, Vol. 71, Issue 24
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
journal, November 2000
- Casida, Mark E.; Salahub, Dennis R.
- The Journal of Chemical Physics, Vol. 113, Issue 20
Density-functional-theory investigation of antiproton-helium collisions
journal, September 2009
- Henkel, Nils; Keim, Matthias; Lüdde, Hans Jürgen
- Physical Review A, Vol. 80, Issue 3
Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
journal, January 2012
- Yabana, K.; Sugiyama, T.; Shinohara, Y.
- Physical Review B, Vol. 85, Issue 4
First-principles optical response of semiconductors and oxide materials
journal, May 2011
- Bernasconi, Leonardo; Tomić, Stanko; Ferrero, Mauro
- Physical Review B, Vol. 83, Issue 19
Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
journal, September 2015
- Berger, J. A.
- Physical Review Letters, Vol. 115, Issue 13
Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory
journal, April 2015
- Oliveira, Micael J. T.; Mignolet, Benoit; Kus, Tomasz
- Journal of Chemical Theory and Computation, Vol. 11, Issue 5
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
journal, April 2004
- Botti, Silvana; Sottile, Francesco; Vast, Nathalie
- Physical Review B, Vol. 69, Issue 15
Time-Dependent Density-Functional Theory and Strongly Correlated Systems: Insight from Numerical Studies
journal, October 2008
- Verdozzi, Claudio
- Physical Review Letters, Vol. 101, Issue 16
Global fixed-point proof of time-dependent density-functional theory
journal, June 2011
- Ruggenthaler, M.; van Leeuwen, R.
- EPL (Europhysics Letters), Vol. 95, Issue 1
Kinetic and interaction components of the exact time-dependent correlation potential
journal, May 2014
- Luo, Kai; Fuks, Johanna I.; Sandoval, Ernesto D.
- The Journal of Chemical Physics, Vol. 140, Issue 18
Linear optical response in silicon and germanium including self-energy effects
journal, October 1989
- Levine, Zachary H.; Allan, Douglas C.
- Physical Review Letters, Vol. 63, Issue 16
Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
journal, May 2013
- Trevisanutto, Paolo E.; Terentjevs, Aleksandrs; Constantin, Lucian A.
- Physical Review B, Vol. 87, Issue 20
Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons
journal, June 2013
- Tokatly, I. V.
- Physical Review Letters, Vol. 110, Issue 23
Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses
journal, November 2011
- Krieger, Kevin; Castro, Alberto; Gross, E. K. U.
- Chemical Physics, Vol. 391, Issue 1
Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching
journal, July 2011
- Raghunathan, Shampa; Nest, Mathias
- Journal of Chemical Theory and Computation, Vol. 7, Issue 8
Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields
journal, August 2005
- Chu, Shih-I
- The Journal of Chemical Physics, Vol. 123, Issue 6
Protocol for observing molecular dipole excitations by attosecond self-streaking
journal, December 2015
- Wachter, Georg; Nagele, Stefan; Sato, Shunsuke A.
- Physical Review A, Vol. 92, Issue 6
Relaxation in Time-Dependent Current-Density-Functional Theory
journal, January 2006
- D’Agosta, Roberto; Vignale, Giovanni
- Physical Review Letters, Vol. 96, Issue 1
Local Hartree-exchange and correlation potential defined by local force equations
journal, November 2009
- Ruggenthaler, M.; Bauer, D.
- Physical Review A, Vol. 80, Issue 5
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials: Exchange Correlation KS Potential
journal, November 2002
- Della Sala, Fabio; Görling, Andreas
- International Journal of Quantum Chemistry, Vol. 91, Issue 2
Time-dependent extension of the Hohenberg-Kohn-Levy energy-density functional
journal, October 1981
- Bartolotti, L. J.
- Physical Review A, Vol. 24, Issue 4
Time-dependent quantum transport: An exact formulation based on TDDFT
journal, July 2004
- Stefanucci, G.; Almbladh, C. -O
- Europhysics Letters (EPL), Vol. 67, Issue 1
Current-density-functional theory for time-dependent systems
journal, April 1985
- Xu, Bu-Xing; Rajagopal, A. K.
- Physical Review A, Vol. 31, Issue 4
Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory
journal, March 2013
- De Giovannini, Umberto; Brunetto, Gustavo; Castro, Alberto
- ChemPhysChem, Vol. 14, Issue 7
On the subsystem formulation of linear-response time-dependent DFT
journal, May 2013
- Pavanello, Michele
- The Journal of Chemical Physics, Vol. 138, Issue 20
Accurate Rydberg Excitations from the Local Density Approximation
journal, December 2003
- Wasserman, Adam; Maitra, Neepa T.; Burke, Kieron
- Physical Review Letters, Vol. 91, Issue 26
Demonstration of initial-state dependence in time-dependent density-functional theory
journal, March 2001
- Maitra, Neepa T.; Burke, Kieron
- Physical Review A, Vol. 63, Issue 4
Dissipation through spin Coulomb drag in electronic spin transport and optical excitations
journal, September 2006
- D’Amico, I.; Ullrich, C. A.
- Physical Review B, Vol. 74, Issue 12
A new approximation method for electron systems
journal, December 1978
- Peuckert, V.
- Journal of Physics C: Solid State Physics, Vol. 11, Issue 24
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
journal, March 2013
- Kraisler, Eli; Kronik, Leeor
- Physical Review Letters, Vol. 110, Issue 12
On degeneracy, near-degeneracy and density functional theory
book, January 1996
- Savin, A.
- Theoretical and Computational Chemistry
Insights into Current Limitations of Density Functional Theory
journal, August 2008
- Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
- Science, Vol. 321, Issue 5890
Time-dependent density functional theory beyond Kohn–Sham Slater determinants
journal, January 2016
- Fuks, Johanna I.; Nielsen, Søren E. B.; Ruggenthaler, Michael
- Physical Chemistry Chemical Physics, Vol. 18, Issue 31
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fields
book, January 1998
- Vignale, G.; Kohn, Walter
- Electronic Density Functional Theory
Some open questions in TDDFT: Clues from lattice models and Kadanoff–Baym dynamics
journal, November 2011
- Verdozzi, C.; Karlsson, D.; Puig von Friesen, M.
- Chemical Physics, Vol. 391, Issue 1
Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
journal, November 2007
- Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
- Physical Review B, Vol. 76, Issue 20
Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel
journal, August 2002
- Kim, Yong-Hoon; Görling, Andreas
- Physical Review Letters, Vol. 89, Issue 9
Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels
journal, July 2009
- Heßelmann, Andreas; Ipatov, Andrey; Görling, Andreas
- Physical Review A, Vol. 80, Issue 1
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time
journal, January 2009
- Thiele, Mark; Kümmel, Stephan
- Physical Chemistry Chemical Physics, Vol. 11, Issue 22
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
journal, December 2014
- Li, Zhendong; Suo, Bingbing; Liu, Wenjian
- The Journal of Chemical Physics, Vol. 141, Issue 24
Real-time resolution of the causality paradox of time-dependent density-functional theory
journal, June 2008
- Vignale, Giovanni
- Physical Review A, Vol. 77, Issue 6
Long-range excitations in time-dependent density functional theory
journal, November 2006
- Maitra, Neepa T.; Tempel, David G.
- The Journal of Chemical Physics, Vol. 125, Issue 18
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009
- Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M.
- The Journal of Chemical Physics, Vol. 130, Issue 5
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
journal, August 2015
- Pellegrini, Camilla; Flick, Johannes; Tokatly, Ilya V.
- Physical Review Letters, Vol. 115, Issue 9
Combining long-range configuration interaction with short-range density functionals
journal, August 1997
- Leininger, Thierry; Stoll, Hermann; Werner, Hans-Joachim
- Chemical Physics Letters, Vol. 275, Issue 3-4
Challenges for Density Functional Theory
journal, December 2011
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- Chemical Reviews, Vol. 112, Issue 1
Electron correlation effects in the double ionization of He
journal, March 1998
- Lappas, Demetris G.; Leeuwen, Robert van
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 6
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
journal, March 1998
- Casida, Mark E.; Jamorski, Christine; Casida, Kim C.
- The Journal of Chemical Physics, Vol. 108, Issue 11
Density Functional Theory of the Electrical Conductivity of Molecular Devices
journal, April 2005
- Burke, Kieron; Car, Roberto; Gebauer, Ralph
- Physical Review Letters, Vol. 94, Issue 14
Nonadiabatic couplings from time-dependent density functional theory: Formulation in the Casida formalism and practical scheme within modified linear response
journal, August 2007
- Hu, Chunping; Hirai, Hirotoshi; Sugino, Osamu
- The Journal of Chemical Physics, Vol. 127, Issue 6
Ultranonlocality in Time-Dependent Current-Density-Functional Theory: Application to Conjugated Polymers
journal, April 2002
- van Faassen, M.; de Boeij, P. L.; van Leeuwen, R.
- Physical Review Letters, Vol. 88, Issue 18
Self-Interaction Errors in Density-Functional Calculations of Electronic Transport
journal, September 2005
- Toher, C.; Filippetti, A.; Sanvito, S.
- Physical Review Letters, Vol. 95, Issue 14
Domains of time-dependent density-potential mappings
journal, July 2011
- Penz, M.; Ruggenthaler, M.
- Journal of Physics A: Mathematical and Theoretical, Vol. 44, Issue 33
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
journal, January 2011
- Tapavicza, Enrico; Meyer, Alexander M.; Furche, Filipp
- Physical Chemistry Chemical Physics, Vol. 13, Issue 47
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004
- Dreuw, Andreas; Head-Gordon, Martin
- Journal of the American Chemical Society, Vol. 126, Issue 12
Time-Dependent Density Functional Theory beyond Linear Response: An Exchange-Correlation Potential with Memory
journal, September 1997
- Dobson, John F.; Bünner, M. J.; Gross, E. K. U.
- Physical Review Letters, Vol. 79, Issue 10
Time-dependent density-functional theory for extended systems
journal, February 2007
- Botti, Silvana; Schindlmayr, Arno; Sole, Rodolfo Del
- Reports on Progress in Physics, Vol. 70, Issue 3
Fragment-Based Time-Dependent Density Functional Theory
journal, July 2013
- Mosquera, Martín A.; Jensen, Daniel; Wasserman, Adam
- Physical Review Letters, Vol. 111, Issue 2
Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory
journal, April 2008
- Thiele, M.; Gross, E. K. U.; Kümmel, S.
- Physical Review Letters, Vol. 100, Issue 15
Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
journal, February 2000
- Chernyak, Vladimir; Mukamel, Shaul
- The Journal of Chemical Physics, Vol. 112, Issue 8
Application of the dressed time-dependent density functional theory for the excited states of linear polyenes
journal, April 2009
- Mazur, Grzegorz; Włodarczyk, Radosław
- Journal of Computational Chemistry, Vol. 30, Issue 5
Time-dependent density-functional approach for exciton binding energies
journal, June 2009
- Turkowski, V.; Leonardo, A.; Ullrich, C. A.
- Physical Review B, Vol. 79, Issue 23
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory
journal, February 2013
- Fuks, J. I.; Elliott, P.; Rubio, A.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 5
Tuned Range-Separated Hybrids in Density Functional Theory
journal, March 2010
- Baer, Roi; Livshits, Ester; Salzner, Ulrike
- Annual Review of Physical Chemistry, Vol. 61, Issue 1
Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells
journal, May 2014
- De Angelis, Filippo
- Accounts of Chemical Research, Vol. 47, Issue 11
Quantum Drude friction for time-dependent density functional theory
journal, October 2008
- Neuhauser, Daniel; Lopata, Kenneth
- The Journal of Chemical Physics, Vol. 129, Issue 13
Ab initio non-adiabatic molecular dynamics
journal, January 2013
- Tapavicza, Enrico; Bellchambers, Gregory D.; Vincent, Jordan C.
- Physical Chemistry Chemical Physics, Vol. 15, Issue 42
Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory
journal, March 2015
- Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B.
- Nano Letters, Vol. 15, Issue 4
Mapping from current densities to vector potentials in time-dependent current density functional theory
journal, November 2004
- Vignale, Giovanni
- Physical Review B, Vol. 70, Issue 20
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
journal, May 2007
- Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.
- The Journal of Chemical Physics, Vol. 126, Issue 18
Coherent ultrafast charge transfer in an organic photovoltaic blend
journal, May 2014
- Falke, S. M.; Rozzi, C. A.; Brida, D.
- Science, Vol. 344, Issue 6187
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer
journal, January 2014
- Fuks, Johanna I.; Maitra, Neepa T.
- Phys. Chem. Chem. Phys., Vol. 16, Issue 28
Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation
journal, May 2007
- Mundt, Michael; Kümmel, Stephan; van Leeuwen, Robert
- Physical Review A, Vol. 75, Issue 5
Momentum distributions in time-dependent density-functional theory: Product-phase approximation for nonsequential double ionization in strong laser fields
journal, August 2007
- Wilken, F.; Bauer, D.
- Physical Review A, Vol. 76, Issue 2
Memory in Time-Dependent Density Functional Theory
journal, June 2002
- Maitra, Neepa T.; Burke, Kieron; Woodward, Chris
- Physical Review Letters, Vol. 89, Issue 2
A long-range-corrected time-dependent density functional theory
journal, May 2004
- Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu
- The Journal of Chemical Physics, Vol. 120, Issue 18
Signatures of Short-Range Many-Body Effects in the Dielectric Function of Silicon for Finite Momentum Transfer
journal, December 2006
- Weissker, Hans-Christian; Serrano, Jorge; Huotari, Simo
- Physical Review Letters, Vol. 97, Issue 23
Beyond time-dependent exact exchange: The need for long-range correlation
journal, April 2006
- Bruneval, Fabien; Sottile, Francesco; Olevano, Valerio
- The Journal of Chemical Physics, Vol. 124, Issue 14
Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system
journal, December 2006
- Ullrich, C. A.
- The Journal of Chemical Physics, Vol. 125, Issue 23
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
journal, January 2009
- Goerigk, Lars; Moellmann, Jonas; Grimme, Stefan
- Physical Chemistry Chemical Physics, Vol. 11, Issue 22
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels
journal, July 2014
- Li, Zhendong; Liu, Wenjian
- The Journal of Chemical Physics, Vol. 141, Issue 1
First-principles molecular-dynamics simulation of biphenyl under strong laser pulses by time-dependent density-functional theory
journal, June 2012
- Haruyama, Jun; Hu, Chunping; Watanabe, Kazuyuki
- Physical Review A, Vol. 85, Issue 6
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
journal, August 2015
- Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan
- Journal of Chemical Theory and Computation, Vol. 11, Issue 9
Analysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors
journal, January 2007
- Berger, J. A.; de Boeij, P. L.; van Leeuwen, R.
- Physical Review B, Vol. 75, Issue 3
Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach
journal, February 2015
- Zhang, Xing; Herbert, John M.
- The Journal of Chemical Physics, Vol. 142, Issue 6
Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
journal, January 2003
- Casida, Mark E.; Weso?owski, Tomasz A.
- International Journal of Quantum Chemistry, Vol. 96, Issue 6
Subsystem real-time time dependent density functional theory
journal, April 2015
- Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele
- The Journal of Chemical Physics, Vol. 142, Issue 15
Center of Mass and Relative Motion in Time Dependent Density Functional Theory
journal, April 1995
- Vignale, G.
- Physical Review Letters, Vol. 74, Issue 16
Exact time-dependent density functional theory for impurity models
journal, January 2013
- Schmitteckert, Peter; Dzierzawa, Michael; Schwab, Peter
- Physical Chemistry Chemical Physics, Vol. 15, Issue 15
Some exact properties of the nonequilibrium response function for transient photoabsorption
journal, March 2015
- Perfetto, E.; Stefanucci, G.
- Physical Review A, Vol. 91, Issue 3
Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme
journal, August 2015
- Castro, Alberto; Rubio, Angel; Gross, Eberhard K. U.
- The European Physical Journal B, Vol. 88, Issue 8
New approach to the calculation of density functionals
journal, August 1983
- Zumbach, Gil; Maschke, Klaus
- Physical Review A, Vol. 28, Issue 2
Generalized time-dependent density-functional-theory response functions for spontaneous density fluctuations and nonlinear response: Resolving the causality paradox in real time
journal, February 2005
- Mukamel, Shaul
- Physical Review A, Vol. 71, Issue 2
Time-Dependent Density Functional Response Theory for Molecules
book, November 1995
- Casida, Mark E.
- Recent Advances in Density Functional Methods
Non-adiabatic couplings by time-dependent density functional theory
journal, September 2002
- Baer, Roi
- Chemical Physics Letters, Vol. 364, Issue 1-2
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra
journal, December 2003
- Marini, Andrea; Del Sole, Rodolfo; Rubio, Angel
- Physical Review Letters, Vol. 91, Issue 25
Simple screened exact-exchange approach for excitonic properties in solids
journal, July 2015
- Yang, Zeng-hui; Sottile, Francesco; Ullrich, Carsten A.
- Physical Review B, Vol. 92, Issue 3
Inter-subband optical transitions in a surface space-charge layer
journal, January 1977
- Ando, T.
- Solid State Communications, Vol. 21, Issue 1
Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N 2 as a case study
journal, April 1996
- Jamorski, Christine; Casida, Mark E.; Salahub, Dennis R.
- The Journal of Chemical Physics, Vol. 104, Issue 13
Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization
journal, January 2016
- Elliott, P.; Krieger, K.; Dewhurst, J. K.
- New Journal of Physics, Vol. 18, Issue 1
Orthonormal orbitals for the representation of an arbitrary density
journal, August 1981
- Harriman, John E.
- Physical Review A, Vol. 24, Issue 2
Influence of Coulomb-attenuation on exchange–correlation functional quality
journal, January 2006
- Peach, Michael J. G.; Cohen, Aron J.; Tozer, David J.
- Phys. Chem. Chem. Phys., Vol. 8, Issue 39
Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory
journal, February 2012
- Hellgren, Maria; Gross, E. K. U.
- Physical Review A, Vol. 85, Issue 2
Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory
journal, June 2010
- Kurth, S.; Stefanucci, G.; Khosravi, E.
- Physical Review Letters, Vol. 104, Issue 23
A minimal model for excitons within time-dependent density-functional theory
journal, July 2012
- Yang, Zeng-hui; Li, Yonghui; Ullrich, Carsten A.
- The Journal of Chemical Physics, Vol. 137, Issue 1
Analytic density functionals with initial-state dependence and memory
journal, August 2013
- Ruggenthaler, M.; Nielsen, S. E. B.; van Leeuwen, R.
- Physical Review A, Vol. 88, Issue 2
Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
journal, April 2013
- Curchod, Basile F. E.; Rothlisberger, Ursula; Tavernelli, Ivano
- ChemPhysChem, Vol. 14, Issue 7
Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains
journal, May 2014
- Mancini, L.; Ramsden, J. D.; Hodgson, M. J. P.
- Physical Review B, Vol. 89, Issue 19
Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory
journal, January 2007
- Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula
- Physical Review Letters, Vol. 98, Issue 2
Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory
journal, May 1999
- van Leeuwen, Robert
- Physical Review Letters, Vol. 82, Issue 19
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
journal, August 2009
- Autschbach, Jochen
- ChemPhysChem, Vol. 10, Issue 11
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
journal, August 2015
- Refaely-Abramson, Sivan; Jain, Manish; Sharifzadeh, Sahar
- Physical Review B, Vol. 92, Issue 8
Time-dependent Kohn-Sham density-functional theory
journal, October 1982
- Bartolotti, Libero J.
- Physical Review A, Vol. 26, Issue 4
Density-potential mapping in time-dependent density-functional theory
journal, April 2010
- Maitra, N. T.; Todorov, T. N.; Woodward, C.
- Physical Review A, Vol. 81, Issue 4
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998
- Tozer, David J.; Handy, Nicholas C.
- The Journal of Chemical Physics, Vol. 109, Issue 23
First-order derivative couplings between excited states from adiabatic TDDFT response theory
journal, February 2015
- Ou, Qi; Bellchambers, Gregory D.; Furche, Filipp
- The Journal of Chemical Physics, Vol. 142, Issue 6
Density functional calculations of nanoscale conductance
journal, February 2008
- Koentopp, Max; Chang, Connie; Burke, Kieron
- Journal of Physics: Condensed Matter, Vol. 20, Issue 8
A unified approach to the density-potential mapping in a family of time-dependent density functional theories
journal, November 2011
- Tokatly, I. V.
- Chemical Physics, Vol. 391, Issue 1
Exact Density-Functional Potentials for Time-Dependent Quasiparticles
journal, July 2012
- Ramsden, J. D.; Godby, R. W.
- Physical Review Letters, Vol. 109, Issue 3
Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes
journal, September 2010
- Mazur, Grzegorz; Makowski, Marcin; Włodarczyk, Radosław
- International Journal of Quantum Chemistry, Vol. 111, Issue 4
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
journal, August 2003
- Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 119, Issue 6
New KS Method for Molecules Based on an Exchange Charge Density Generating the Exact Local KS Exchange Potential
journal, December 1999
- Görling, Andreas
- Physical Review Letters, Vol. 83, Issue 26
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
journal, July 1971
- Tully, John C.; Preston, Richard K.
- The Journal of Chemical Physics, Vol. 55, Issue 2
Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange–correlation kernel in the common energy denominator approximation
journal, January 2009
- Gritsenko, Oleg V.; Jan Baerends, Evert
- Physical Chemistry Chemical Physics, Vol. 11, Issue 22
Semiclassical Electron Correlation in Density-Matrix Time Propagation
journal, September 2010
- Rajam, A. K.; Raczkowska, I.; Maitra, N. T.
- Physical Review Letters, Vol. 105, Issue 11
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012
- Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
- Journal of Chemical Theory and Computation, Vol. 8, Issue 5
Optical Constants of Magnesium Oxide and Lithium Fluoride in the Far Ultraviolet*
journal, January 1967
- Roessler, D. M.; Walker, W. C.
- Journal of the Optical Society of America, Vol. 57, Issue 6
Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids
journal, September 2005
- Botti, Silvana; Fourreau, Armel; Nguyen, François
- Physical Review B, Vol. 72, Issue 12
Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems
journal, May 2005
- Sai, Na; Zwolak, Michael; Vignale, Giovanni
- Physical Review Letters, Vol. 94, Issue 18
Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
journal, December 2013
- Hodgson, M. J. P.; Ramsden, J. D.; Chapman, J. B. J.
- Physical Review B, Vol. 88, Issue 24
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
journal, April 2007
- Neugebauer, Johannes
- The Journal of Chemical Physics, Vol. 126, Issue 13
Multicomponent density-functional theory for time-dependent systems
journal, November 2007
- Butriy, O.; Ebadi, H.; de Boeij, P. L.
- Physical Review A, Vol. 76, Issue 5
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
journal, November 2011
- Nazarov, V. U.; Vignale, G.
- Physical Review Letters, Vol. 107, Issue 21