Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics

Lacombe, Lionel; Maitra, Neepa T.

doi:10.1021/acs.jpclett.1c02020

Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics

Journal Article · 31 August 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c02020· OSTI ID:1853421

^[1]; Maitra, Neepa T. ^[1]

Department of Physics, Rutgers University, Newark 07102, New Jersey United States

Not provided.

Research Organization:: Rutgers Univ., Piscataway, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020044

OSTI ID:: 1853421

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 35; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (33)

Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Fundamentals of Time-Dependent Density Functional Theory Marques, Miguel A. L.; Maitra, Neepa T.; Nogueira, Fernando M. S. Lecture Notes in Physics https://doi.org/10.1007/978-3-642-23518-4	book	January 2012
Time-Dependent Density-Functional Theory Ullrich, Carsten A. https://doi.org/10.1093/acprof:oso/9780199563029.001.0001	book	December 2011
Perspective: Fundamental aspects of time-dependent density functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 144, Issue 22 https://doi.org/10.1063/1.4953039	journal	June 2016
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system Andrea Rozzi, Carlo; Maria Falke, Sarah; Spallanzani, Nicola Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2603	journal	March 2013
Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments Tavernelli, Ivano Accounts of Chemical Research, Vol. 48, Issue 3 https://doi.org/10.1021/ar500357y	journal	February 2015
Mechanism of photocatalytic water oxidation on small TiO ₂ nanoparticles Muuronen, Mikko; Parker, Shane M.; Berardo, Enrico Chemical Science, Vol. 8, Issue 3 https://doi.org/10.1039/C6SC04378J	journal	January 2017
Massively parallel first-principles simulation of electron dynamics in materials Draeger, Erik W.; Andrade, Xavier; Gunnels, John A. Journal of Parallel and Distributed Computing, Vol. 106 https://doi.org/10.1016/j.jpdc.2017.02.005	journal	August 2017
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier The Journal of Chemical Physics, Vol. 152, Issue 12 https://doi.org/10.1063/1.5142502	journal	March 2020
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
Q uantum ESPRESSO toward the exascale Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005082	journal	April 2020
SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience Noda, Masashi; Sato, Shunsuke A.; Hirokawa, Yuta Computer Physics Communications, Vol. 235 https://doi.org/10.1016/j.cpc.2018.09.018	journal	February 2019
S iesta : Recent developments and applications García, Alberto; Papior, Nick; Akhtar, Arsalan The Journal of Chemical Physics, Vol. 152, Issue 20 https://doi.org/10.1063/5.0005077	journal	May 2020
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Mixed quantum–classical dynamics Tully, John C. Faraday Discussions, Vol. 110 https://doi.org/10.1039/a801824c	journal	January 1998
Quadratic Response Properties from TDDFT: Trials and Tribulations Parker, Shane M.; Rappoport, Dmitrij; Furche, Filipp Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b01008	journal	December 2017
Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation Parker, Shane M.; Roy, Saswata; Furche, Filipp Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/C9CP03127H	journal	January 2019
Electron scattering in time-dependent density functional theory Lacombe, Lionel; Suzuki, Yasumitsu; Watanabe, Kazuyuki The European Physical Journal B, Vol. 91, Issue 6 https://doi.org/10.1140/epjb/e2018-90101-2	journal	June 2018
Ground state properties of the one-dimensional Coulomb gas using the lattice regularized diffusion Monte Carlo method Casula, Michele; Sorella, Sandro; Senatore, Gaetano Physical Review B, Vol. 74, Issue 24 https://doi.org/10.1103/PhysRevB.74.245427	journal	December 2006
Excitation Energies from Time-Dependent Density-Functional Theory Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Physical Review Letters, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevLett.76.1212	journal	February 1996
Molecular excitation energies from time-dependent density functional theory Grabo, T.; Petersilka, M.; Gross, E. K. U. Journal of Molecular Structure: THEOCHEM, Vol. 501-502 https://doi.org/10.1016/S0166-1280(99)00445-5	journal	April 2000
Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source Pertot, Yoann; Schmidt, Cédric; Matthews, Mary Science, Vol. 355, Issue 6322 https://doi.org/10.1126/science.aah6114	journal	January 2017
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction Attar, Andrew R.; Bhattacherjee, Aditi; Pemmaraju, C. D. Science, Vol. 356, Issue 6333 https://doi.org/10.1126/science.aaj2198	journal	April 2017
Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy Toulson, Benjamin W.; Borgwardt, Mario; Wang, Han Structural Dynamics, Vol. 6, Issue 5 https://doi.org/10.1063/1.5113798	journal	September 2019
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D. Physical Review Letters, Vol. 114, Issue 18 https://doi.org/10.1103/PhysRevLett.114.183002	journal	May 2015
Studies of spuriously shifting resonances in time-dependent density functional theory Luo, Kai; Fuks, Johanna I.; Maitra, Neepa T. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4955447	journal	July 2016
Two-electron Rabi oscillations in real-time time-dependent density-functional theory Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4900514	journal	November 2014
Electron dynamics with real-time time-dependent density functional theory Provorse, Makenzie R.; Isborn, Christine M. International Journal of Quantum Chemistry, Vol. 116, Issue 10 https://doi.org/10.1002/qua.25096	journal	February 2016
Accelerating molecular property calculations with nonorthonormal Krylov space methods Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947245	journal	May 2016
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels Li, Zhendong; Liu, Wenjian The Journal of Chemical Physics, Vol. 141, Issue 1 https://doi.org/10.1063/1.4885817	journal	July 2014
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels Li, Zhendong; Suo, Bingbing; Liu, Wenjian The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4903986	journal	December 2014
Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907376	journal	February 2015
First-order derivative couplings between excited states from adiabatic TDDFT response theory Ou, Qi; Bellchambers, Gregory D.; Furche, Filipp The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4906941	journal	February 2015

Similar Records

Electronic stopping in warm dense matter using Ehrenfest dynamics and time-dependent density functional theory.

Conference · 2021 · OSTI ID:1888720

Baczewski, Andrew David; Kononov, Alina; Hentschel, Thomas; +1 more

Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

Journal Article · 2021 · Physical Review A · OSTI ID:1853424

Dar, Davood; Lacombe, Lionel; Feist, Johannes; +1 more

Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory

Journal Article · 2023 · Journal of Physical Chemistry Letters · OSTI ID:2421405

Dar, Davood; Roy, Saswata; Maitra, Neepa T.

Related Subjects

Chemistry
Science & Technology - Other Topics
Materials Science
Physics

Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics

Citation Formats

References (33)

Similar Records

Related Subjects