Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron Dynamics

Durden, Andrew S.; Levine, Benjamin G.

doi:10.1021/acs.jctc.1c01009

Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron Dynamics

Journal Article · 24 January 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01009· OSTI ID:1977915

Durden, Andrew S. ^[1]; ^[1]

Department of Chemistry and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States

Not provided.

Research Organization:: State Univ. of New York (SUNY), Albany, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0021643

OSTI ID:: 1977915

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 2; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (97)

Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond ^† Zewail, Ahmed H. The Journal of Physical Chemistry A, Vol. 104, Issue 24 https://doi.org/10.1021/jp001460h	journal	June 2000
Attosecond physics Krausz, Ferenc; Ivanov, Misha Reviews of Modern Physics, Vol. 81, Issue 1 https://doi.org/10.1103/RevModPhys.81.163	journal	February 2009
Strong-field rescattering physics—self-imaging of a molecule by its own electrons Lin, C. D.; Le, Anh-Thu; Chen, Zhangjin Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 43, Issue 12 https://doi.org/10.1088/0953-4075/43/12/122001	journal	June 2010
The attosecond nonlinear optics of bright coherent X-ray generation Popmintchev, Tenio; Chen, Ming-Chang; Arpin, Paul Nature Photonics, Vol. 4, Issue 12 https://doi.org/10.1038/nphoton.2010.256	journal	November 2010
Coherent Control of Ultracold Photoassociation Koch, Christiane P.; Shapiro, Moshe Chemical Reviews, Vol. 112, Issue 9 https://doi.org/10.1021/cr2003882	journal	April 2012
Coherent coupling of molecular resonators with a microcavity mode Shalabney, A.; George, J.; Hutchison, J. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms6981	journal	January 2015
Cavity Born–Oppenheimer Approximation for Correlated Electron–Nuclear-Photon Systems Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01126	journal	March 2017
Polariton chemistry: controlling molecular dynamics with optical cavities Ribeiro, Raphael F.; Martínez-Martínez, Luis A.; Du, Matthew Chemical Science, Vol. 9, Issue 30 https://doi.org/10.1039/C8SC01043A	journal	January 2018
Deep strong light–matter coupling in plasmonic nanoparticle crystals Mueller, Niclas S.; Okamura, Yu; Vieira, Bruno G. M. Nature, Vol. 583, Issue 7818 https://doi.org/10.1038/s41586-020-2508-1	journal	July 2020
Cavity frequency-dependent theory for vibrational polariton chemistry Li, Xinyang; Mandal, Arkajit; Huo, Pengfei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21610-9	journal	February 2021
Ab initio Ehrenfest dynamics Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 123, Issue 8 https://doi.org/10.1063/1.2008258	journal	August 2005
Decoherence-induced surface hopping Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757100	journal	December 2012
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2 Nguyen, Triet S.; Parkhill, John Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00262	journal	June 2015
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Real-Time Time-Dependent Electronic Structure Theory Li, Xiaosong; Govind, Niranjan; Isborn, Christine Chemical Reviews, Vol. 120, Issue 18 https://doi.org/10.1021/acs.chemrev.0c00223	journal	August 2020
Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics Lacombe, Lionel; Maitra, Neepa T. The Journal of Physical Chemistry Letters, Vol. 12, Issue 35 https://doi.org/10.1021/acs.jpclett.1c02020	journal	August 2021
A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase Tsolakidis, Argyrios; Kaxiras, Efthimios The Journal of Physical Chemistry A, Vol. 109, Issue 10 https://doi.org/10.1021/jp044729w	journal	March 2005
Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative Chapman, Craig T.; Liang, Wenkel; Li, Xiaosong The Journal of Physical Chemistry Letters, Vol. 2, Issue 10 https://doi.org/10.1021/jz200339y	journal	April 2011
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct200137z	journal	April 2011
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy Nguyen, Triet S.; Koh, Joong Hoon; Lefelhocz, Susan The Journal of Physical Chemistry Letters, Vol. 7, Issue 8 https://doi.org/10.1021/acs.jpclett.6b00421	journal	April 2016
Charge Separation and Recombination in Two-Dimensional MoS ₂ /WS ₂ : Time-Domain ab Initio Modeling Li, Linqiu; Long, Run; Prezhdo, Oleg V. Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b03727	journal	November 2016
Monitoring Electron-Photon Dressing in WSe ₂ De Giovannini, Umberto; Hübener, Hannes; Rubio, Angel Nano Letters, Vol. 16, Issue 12 https://doi.org/10.1021/acs.nanolett.6b04419	journal	November 2016
Creating stable Floquet–Weyl semimetals by laser-driving of 3D Dirac materials Hübener, Hannes; Sentef, Michael A.; De Giovannini, Umberto Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms13940	journal	January 2017
Phonon Driven Floquet Matter Hübener, Hannes; De Giovannini, Umberto; Rubio, Angel Nano Letters, Vol. 18, Issue 2 https://doi.org/10.1021/acs.nanolett.7b05391	journal	January 2018
Phonon-driven spin-Floquet magneto-valleytronics in MoS2 Shin, Dongbin; Hübener, Hannes; De Giovannini, Umberto Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02918-5	journal	February 2018
Survival of Floquet–Bloch States in the Presence of Scattering Aeschlimann, Sven; Sato, Shunsuke A.; Krause, Razvan Nano Letters, Vol. 21, Issue 12 https://doi.org/10.1021/acs.nanolett.1c00801	journal	June 2021
Ultrafast charge migration by electron correlation Cederbaum, L. S.; Zobeley, J. Chemical Physics Letters, Vol. 307, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)00508-4	journal	July 1999
Configuration-interaction-based time-dependent orbital approach for ab initio treatment of electronic dynamics in a strong optical laser field Rohringer, Nina; Gordon, Ariel; Santra, Robin Physical Review A, Vol. 74, Issue 4 https://doi.org/10.1103/PhysRevA.74.043420	journal	October 2006
Molecular response properties from explicitly time-dependent configuration interaction methods Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.2749503	journal	July 2007
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches Schlegel, H. Bernhard; Smith, Stanley M.; Li, Xiaosong The Journal of Chemical Physics, Vol. 126, Issue 24 https://doi.org/10.1063/1.2743982	journal	June 2007
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes Greenman, Loren; Ho, Phay J.; Pabst, Stefan Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevA.82.023406	journal	August 2010
Decoherence in Attosecond Photoionization Pabst, Stefan; Greenman, Loren; Ho, Phay J. Physical Review Letters, Vol. 106, Issue 5 https://doi.org/10.1103/PhysRevLett.106.053003	journal	February 2011
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields II: Comparison of DFT Functionals and EOM-CCSD Sonk, Jason A.; Schlegel, H. Bernhard The Journal of Physical Chemistry A, Vol. 115, Issue 42 https://doi.org/10.1021/jp206437s	journal	October 2011
Correlated Electron Dynamics: How Aromaticity Can Be Controlled Ulusoy, Inga S.; Nest, Mathias Journal of the American Chemical Society, Vol. 133, Issue 50 https://doi.org/10.1021/ja206193t	journal	December 2011
Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms Hochstuhl, David; Bonitz, Michael Physical Review A, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevA.86.053424	journal	November 2012
Computation of high-harmonic generation spectra of H ₂ and N ₂ in intense laser pulses using quantum chemistry methods and time-dependent density functional theory Luppi, Eleonora; Head-Gordon, Martin Molecular Physics, Vol. 110, Issue 9-10 https://doi.org/10.1080/00268976.2012.675448	journal	May 2012
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules Bauch, S.; Sørensen, L. K.; Madsen, L. B. Physical Review A, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevA.90.062508	journal	December 2014
Time-dependent quantum chemistry of laser driven many-electron molecules Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4904102	journal	December 2014
Controlling the high frequency response of H ₂ by ultra-short tailored laser pulses: A time-dependent configuration interaction study Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940316	journal	January 2016
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction White, Alec F.; Heide, Chiara Josephine; Saalfrank, Peter Molecular Physics, Vol. 114, Issue 7-8 https://doi.org/10.1080/00268976.2015.1119900	journal	November 2015
Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties Lestrange, Patrick J.; Hoffmann, Mark R.; Li, Xiaosong Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems https://doi.org/10.1016/bs.aiq.2017.06.003	book	July 2017
Migration of holes: Numerical algorithms and implementation Breidbach, J.; Cederbaum, L. S. The Journal of Chemical Physics, Vol. 126, Issue 3 https://doi.org/10.1063/1.2428292	journal	January 2007
Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction Peng, Wei-Tao; Fales, B. Scott; Levine, Benjamin G. Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00381	journal	June 2018
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field Liu, Hongbin; Jenkins, Andrew J.; Wildman, Andrew Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01152	journal	January 2019
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics Huber, Christian; Klamroth, Tillmann The Journal of Chemical Physics, Vol. 134, Issue 5 https://doi.org/10.1063/1.3530807	journal	February 2011
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD Sonk, Jason A.; Caricato, Marco; Schlegel, H. Bernhard The Journal of Physical Chemistry A, Vol. 115, Issue 18 https://doi.org/10.1021/jp107384p	journal	May 2011
Ab initio quantum dynamics using coupled-cluster Kvaal, Simen The Journal of Chemical Physics, Vol. 136, Issue 19 https://doi.org/10.1063/1.4718427	journal	May 2012
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00796	journal	November 2016
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.7b01206	journal	June 2017
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster Koulias, Lauren N.; Williams-Young, David B.; Nascimento, Daniel R. Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00729	journal	October 2019
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics Miyagi, Haruhide; Madsen, Lars Bojer Physical Review A, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevA.87.062511	journal	June 2013
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis Miyagi, Haruhide; Madsen, Lars Bojer Physical Review A, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevA.89.063416	journal	June 2014
Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation Sato, Takeshi; Ishikawa, Kenichi L.; Březinová, Iva Physical Review A, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevA.94.023405	journal	August 2016
Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory Cooper, Brandon C.; Koulias, Lauren N.; Nascimento, Daniel R. The Journal of Physical Chemistry A, Vol. 125, Issue 24 https://doi.org/10.1021/acs.jpca.1c01102	journal	June 2021
Steady States and Quasienergies of a Quantum-Mechanical System in an Oscillating Field Sambe, Hideo Physical Review A, Vol. 7, Issue 6 https://doi.org/10.1103/PhysRevA.7.2203	journal	June 1973
A theoretical model for molecules interacting with intense laser pulses: The Floquet-based quantum-classical Liouville equation Horenko, Illia; Schmidt, Burkhard; Schütte, Christof The Journal of Chemical Physics, Vol. 115, Issue 13 https://doi.org/10.1063/1.1398577	journal	October 2001
Theoretical study of the photodissociation of Li ₂ ⁺ in one-color intense laser fields Li, Yuanjun; Jiang, Wanyi; Khait, Yuriy G. The Journal of Chemical Physics, Vol. 134, Issue 17 https://doi.org/10.1063/1.3585645	journal	May 2011
Light-induced conical intersections for short and long laser pulses: Floquet and rotating wave approximations versus numerical exact results Halász, Gábor J.; Vibók, Ágnes; Moiseyev, Nimrod Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 45, Issue 13 https://doi.org/10.1088/0953-4075/45/13/135101	journal	May 2012
Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections Kim, Jaehee; Tao, Hongli; Martinez, Todd J. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 16 https://doi.org/10.1088/0953-4075/48/16/164003	journal	July 2015
Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities Zhou, Zeyu; Chen, Hsing-Ta; Nitzan, Abraham Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b00950	journal	January 2020
Quantum–classical nonadiabatic dynamics of Floquet driven systems Schirò, Marco; Eich, Florian G.; Agostini, Federica The Journal of Chemical Physics, Vol. 154, Issue 11 https://doi.org/10.1063/5.0043790	journal	March 2021
Strong exciton–photon coupling in an organic semiconductor microcavity Lidzey, D. G.; Bradley, D. D. C.; Skolnick, M. S. Nature, Vol. 395, Issue 6697 https://doi.org/10.1038/25692	journal	September 1998
Energy Transfer Across a Metal Film Mediated by Surface Plasmon Polaritons Andrew, P. Science, Vol. 306, Issue 5698 https://doi.org/10.1126/science.1102992	journal	November 2004
Room-temperature polariton lasing in an organic single-crystal microcavity Kéna-Cohen, S.; Forrest, S. R. Nature Photonics, Vol. 4, Issue 6 https://doi.org/10.1038/nphoton.2010.86	journal	April 2010
Plasmons in Strongly Coupled Metallic Nanostructures Halas, Naomi J.; Lal, Surbhi; Chang, Wei-Shun Chemical Reviews, Vol. 111, Issue 6 https://doi.org/10.1021/cr200061k	journal	June 2011
Non-adiabatic dynamics of molecules in optical cavities Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul The Journal of Chemical Physics, Vol. 144, Issue 5 https://doi.org/10.1063/1.4941053	journal	February 2016
Hybrid Light–Matter States in a Molecular and Material Science Perspective Ebbesen, Thomas W. Accounts of Chemical Research, Vol. 49, Issue 11 https://doi.org/10.1021/acs.accounts.6b00295	journal	October 2016
Single-molecule strong coupling at room temperature in plasmonic nanocavities Chikkaraddy, Rohit; de Nijs, Bart; Benz, Felix Nature, Vol. 535, Issue 7610 https://doi.org/10.1038/nature17974	journal	June 2016
Cavity-Controlled Chemistry in Molecular Ensembles Herrera, Felipe; Spano, Frank C. Physical Review Letters, Vol. 116, Issue 23 https://doi.org/10.1103/PhysRevLett.116.238301	journal	June 2016
Room-temperature superfluidity in a polariton condensate Lerario, Giovanni; Fieramosca, Antonio; Barachati, Fábio Nature Physics, Vol. 13, Issue 9 https://doi.org/10.1038/nphys4147	journal	June 2017
Tilting a ground-state reactivity landscape by vibrational strong coupling Thomas, A.; Lethuillier-Karl, L.; Nagarajan, K. Science, Vol. 363, Issue 6427 https://doi.org/10.1126/science.aau7742	journal	February 2019
Cavity Control of Excitons in Two-Dimensional Materials Latini, Simone; Ronca, Enrico; De Giovannini, Umberto Nano Letters, Vol. 19, Issue 6 https://doi.org/10.1021/acs.nanolett.9b00183	journal	May 2019
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 89, Issue 4 https://doi.org/10.1063/1.455063	journal	August 1988
A quasi-complete active space self-consistent field method Nakano, Haruyuki; Hirao, Kimihiko Chemical Physics Letters, Vol. 317, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01364-0	journal	January 2000
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method Ivanic, Joseph The Journal of Chemical Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.1615954	journal	November 2003
The generalized active space concept in multiconfigurational self-consistent field methods Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3611401	journal	July 2011
Communication: Active-space decomposition for molecular dimers Parker, Shane M.; Seideman, Tamar; Ratner, Mark A. The Journal of Chemical Physics, Vol. 139, Issue 2 https://doi.org/10.1063/1.4813827	journal	July 2013
SplitGAS Method for Strong Correlation and the Challenging Case of Cr ₂ Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400046n	journal	July 2013
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units Seritan, Stefan; Bannwarth, Christoph; Fales, B. Scott The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0007615	journal	June 2020
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003004	journal	August 2009
Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units Fales, B. Scott; Levine, Benjamin G. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00634	journal	September 2015
Symplectic splitting operator methods for the time-dependent Schrödinger equation Blanes, Sergio; Casas, Fernando; Murua, Ander The Journal of Chemical Physics, Vol. 124, Issue 23 https://doi.org/10.1063/1.2203609	journal	June 2006
Vectorizable approach to molecular CI problems using determinantal basis Zarrabian, S.; Sarma, C. R.; Paldus, J. Chemical Physics Letters, Vol. 155, Issue 2 https://doi.org/10.1016/0009-2614(89)85346-1	journal	February 1989
A vector and parallel full configuration interaction algorithm Bendazzoli, Gian Luigi; Evangelisti, Stefano The Journal of Chemical Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.464087	journal	February 1993
Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us Fuks, J. I.; Helbig, N.; Tokatly, I. V. Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075107	journal	August 2011
Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations Helbig, N.; Fuks, J. I.; Tokatly, I. V. Chemical Physics, Vol. 391, Issue 1 https://doi.org/10.1016/j.chemphys.2011.06.010	journal	November 2011
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
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00559	journal	September 2015
Generation and Evolution of Spin-, Valley-, and Layer-Polarized Excited Carriers in Inversion-Symmetric WSe 2 Bertoni, R.; Nicholson, C. W.; Waldecker, L. Physical Review Letters, Vol. 117, Issue 27 https://doi.org/10.1103/PhysRevLett.117.277201	journal	December 2016
CAS without SCF—Why to use CASCI and where to get the orbitals Levine, Benjamin G.; Durden, Andrew S.; Esch, Michael P. The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0042147	journal	March 2021
Two-Photon Absorption and the Design of Two-Photon Dyes Pawlicki, Miłosz; Collins, Hazel A.; Denning, Robert G. Angewandte Chemie International Edition, Vol. 48, Issue 18, p. 3244-3266 https://doi.org/10.1002/anie.200805257	journal	April 2009
Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states Shu, Yinan; Hohenstein, Edward G.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905124	journal	January 2015
Methods of Electronic Structure Theory Schaefer, Henry F. Springer New York, NY https://doi.org/10.1007/978-1-4757-0887-5	book	January 1977
Resonant enhancement of two-photon absorption in substituted fluorene molecules Hales, Joel M.; Hagan, David J.; Van Stryland, Eric W. The Journal of Chemical Physics, Vol. 121, Issue 7 https://doi.org/10.1063/1.1770726	journal	August 2004
On the relation between cavity-dressed states, Floquet states, RWA and semiclassical models Guérin, S.; Monti, F.; Dupont, J-M Journal of Physics A: Mathematical and General, Vol. 30, Issue 20 https://doi.org/10.1088/0305-4470/30/20/020	journal	October 1997
State-pairwise decoherence times for nonadiabatic dynamics on more than two electronic states Esch, Michael P.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 152, Issue 23 https://doi.org/10.1063/5.0010081	journal	June 2020
Decoherence-corrected Ehrenfest molecular dynamics on many electronic states Esch, Michael P.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 153, Issue 11 https://doi.org/10.1063/5.0022529	journal	September 2020

Similar Records

Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron Dynamics

Journal Article · 2022 · Journal of Chemical Theory and Computation · OSTI ID:1859172

Durden, Andrew S.; Levine, Benjamin G.

Configuration-interaction-based time-dependent orbital approach for ab initio treatment of electronic dynamics in a strong optical laser field

Journal Article · 2006 · Physical Review. A · OSTI ID:20863940

Rohringer, Nina; Santra, Robin; Gordon, Ariel

Configuration-interaction-based time-dependent orbital approach for ab initio treatment of electronic dynamics in a strong optical laser field.

Journal Article · 2006 · Phys. Rev. A · OSTI ID:914822

Rohringer, N; Gordon, A; Santra, R; +1 more

Related Subjects

Chemistry
Physics

Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron Dynamics

Citation Formats

References (97)

Similar Records

Related Subjects