Real-time time-dependent electronic structure theory: Real-time electronic structure theory
Abstract
Not provided.
- Authors:
-
- Department of Chemistry, University of Washington, Seattle WA USA
- Publication Date:
- Research Org.:
- Univ. of Washington, Seattle, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1537634
- DOE Contract Number:
- SC0006863
- Resource Type:
- Journal Article
- Journal Name:
- Wiley Interdisciplinary Reviews: Computational Molecular Science
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 1759-0876
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- Chemistry; Mathematical & Computational Biology
Citation Formats
Goings, Joshua J., Lestrange, Patrick J., and Li, Xiaosong. Real-time time-dependent electronic structure theory: Real-time electronic structure theory. United States: N. p., 2017.
Web. doi:10.1002/wcms.1341.
Goings, Joshua J., Lestrange, Patrick J., & Li, Xiaosong. Real-time time-dependent electronic structure theory: Real-time electronic structure theory. United States. https://doi.org/10.1002/wcms.1341
Goings, Joshua J., Lestrange, Patrick J., and Li, Xiaosong. 2017.
"Real-time time-dependent electronic structure theory: Real-time electronic structure theory". United States. https://doi.org/10.1002/wcms.1341.
@article{osti_1537634,
title = {Real-time time-dependent electronic structure theory: Real-time electronic structure theory},
author = {Goings, Joshua J. and Lestrange, Patrick J. and Li, Xiaosong},
abstractNote = {Not provided.},
doi = {10.1002/wcms.1341},
url = {https://www.osti.gov/biblio/1537634},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
issn = {1759-0876},
number = 1,
volume = 8,
place = {United States},
year = {Thu Sep 28 00:00:00 EDT 2017},
month = {Thu Sep 28 00:00:00 EDT 2017}
}
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Works referenced in this record:
Electron dynamics in strongly excited sodium clusters: a density-functional study with self-interaction correction
journal, May 1998
- Ullrich, C. A.; Reinhard, P-G; Suraud, E.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 9
Strong-field ionization dynamics of a model molecule
journal, February 2002
- Lein, Manfred; Kreibich, Thomas; Gross, E. K. U.
- Physical Review A, Vol. 65, Issue 3
Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse
journal, October 2003
- Baer, Roi; Neuhauser, Daniel; Ždánská, Petra R.
- Physical Review A, Vol. 68, Issue 4
Role of the electronic structure and multielectron responses in ionization mechanisms of diatomic molecules in intense short-pulse lasers: An all-electron ab initio study
journal, December 2004
- Chu, Xi; Chu, Shih-I
- Physical Review A, Vol. 70, Issue 6
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches
journal, June 2007
- Schlegel, H. Bernhard; Smith, Stanley M.; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 126, Issue 24
Strong-field ionization in time-dependent density functional theory
journal, November 2008
- de Wijn, A. S.; Lein, M.; Kümmel, S.
- EPL (Europhysics Letters), Vol. 84, Issue 4
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, September 2013
- Lopata, Kenneth; Govind, Niranjan
- Journal of Chemical Theory and Computation, Vol. 9, Issue 11
Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays
journal, September 2014
- Crawford-Uranga, A.; De Giovannini, U.; Räsänen, E.
- Physical Review A, Vol. 90, Issue 3
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
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
A method for ab initio nonlinear electron-density evolution
journal, February 2001
- Baer, Roi; Gould, Recca
- The Journal of Chemical Physics, Vol. 114, Issue 8
Ab initio electrical conductance of a molecular wire
journal, December 2002
- Baer, Roi; Neuhauser, Daniel
- International Journal of Quantum Chemistry, Vol. 91, Issue 3
Ab initio study of the alternating current impedance of a molecular junction
journal, February 2004
- Baer, Roi; Seideman, Tamar; Ilani, Shahal
- The Journal of Chemical Physics, Vol. 120, Issue 7
Simulating molecular conductance using real-time density functional theory
journal, October 2006
- Cheng, Chiao-Lun; Evans, Jeremy S.; Van Voorhis, Troy
- Physical Review B, Vol. 74, Issue 15
Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction
journal, January 2006
- Qian, Xiaofeng; Li, Ju; Lin, Xi
- Physical Review B, Vol. 73, Issue 3
Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?
journal, June 2006
- Sánchez, Cristián G.; Stamenova, Maria; Sanvito, Stefano
- The Journal of Chemical Physics, Vol. 124, Issue 21
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions
journal, June 2014
- Zelovich, Tamar; Kronik, Leeor; Hod, Oded
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation
journal, July 2016
- Zelovich, Tamar; Kronik, Leeor; Hod, Oded
- The Journal of Physical Chemistry C, Vol. 120, Issue 28
Driven Liouville von Neumann Equation in Lindblad Form
journal, February 2016
- Hod, Oded; Rodríguez-Rosario, César A.; Zelovich, Tamar
- The Journal of Physical Chemistry A, Vol. 120, Issue 19
Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein
journal, June 2003
- Marques, Miguel A. L.; López, Xabier; Varsano, Daniele
- Physical Review Letters, Vol. 90, Issue 25
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
journal, April 2014
- Morzan, Uriel N.; Ramírez, Francisco F.; Oviedo, M. Belén
- The Journal of Chemical Physics, Vol. 140, Issue 16
Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
journal, September 2012
- Nguyen, Phu D.; Ding, Feizhi; Fischer, Sean A.
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 19
Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model
journal, February 2012
- Liang, Wenkel; Chapman, Craig T.; Ding, Feizhi
- The Journal of Physical Chemistry A, Vol. 116, Issue 8
Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
journal, February 2013
- Chapman, Craig T.; Liang, Wenkel; Li, Xiaosong
- The Journal of Physical Chemistry A, Vol. 117, Issue 13
Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
journal, December 2014
- Corni, Stefano; Pipolo, Silvio; Cammi, Roberto
- The Journal of Physical Chemistry A, Vol. 119, Issue 21
Time-dependent non-equilibrium dielectric response in QM/continuum approaches
journal, January 2015
- Ding, Feizhi; Lingerfelt, David B.; Mennucci, Benedetta
- The Journal of Chemical Physics, Vol. 142, Issue 3
Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI
journal, February 2017
- Pipolo, Silvio; Corni, Stefano; Cammi, Roberto
- The Journal of Chemical Physics, Vol. 146, Issue 6
Accelerating Realtime TDDFT with Block-Orthogonalized Manby–Miller Embedding Theory
journal, August 2017
- Koh, Kevin J.; Nguyen-Beck, Triet S.; Parkhill, John
- Journal of Chemical Theory and Computation, Vol. 13, Issue 9
Open-system electronic dynamics and thermalized electronic structure
journal, January 2011
- Chapman, Craig T.; Liang, Wenkel; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 134, Issue 2
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics
journal, April 2015
- Nguyen, Triet S.; Nanguneri, Ravindra; Parkhill, John
- The Journal of Chemical Physics, Vol. 142, Issue 13
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2
journal, June 2015
- Nguyen, Triet S.; Parkhill, John
- Journal of Chemical Theory and Computation, Vol. 11, Issue 7
Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite
journal, August 2016
- Nguyen, Triet S.; Parkhill, John
- The Journal of Physical Chemistry A, Vol. 120, Issue 34
Remarks on time-dependent [current]-density functional theory for open quantum systems
journal, January 2013
- Yuen-Zhou, Joel; Aspuru-Guzik, Alán
- Physical Chemistry Chemical Physics, Vol. 15, Issue 30
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
First-principles Liouville-von Neumann equation for open systems and its applications
journal, December 2011
- Koo, Siu Kong; Yam, Chi Yung; Zheng, Xiao
- physica status solidi (b), Vol. 249, Issue 2
Magnetic circular dichroism in real-time time-dependent density functional theory
journal, April 2011
- Lee, K. -M.; Yabana, K.; Bertsch, G. F.
- The Journal of Chemical Physics, Vol. 134, Issue 14
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
journal, February 2013
- Ding, Feizhi; Van Kuiken, Benjamin E.; Eichinger, Bruce E.
- The Journal of Chemical Physics, Vol. 138, Issue 6
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
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
journal, February 2015
- Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth
- Journal of Chemical Theory and Computation, Vol. 11, Issue 3
Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules
journal, October 2007
- Takimoto, Y.; Vila, F. D.; Rehr, J. J.
- The Journal of Chemical Physics, Vol. 127, Issue 15
Oscillator strength distribution of in the time-dependent density functional theory
journal, November 2009
- Kawashita, Y.; Yabana, K.; Noda, M.
- Journal of Molecular Structure: THEOCHEM, Vol. 914, Issue 1-3
Structure, electronic, and optical properties of TiO 2 atomic clusters: An ab initio study
journal, December 2011
- Chiodo, Letizia; Salazar, Martin; Romero, Aldo H.
- The Journal of Chemical Physics, Vol. 135, Issue 24
An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra
journal, June 2016
- Goings, Joshua J.; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 144, Issue 23
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
journal, January 2009
- Varsano, Daniele; Espinosa-Leal, Leonardo A.; Andrade, Xavier
- Physical Chemistry Chemical Physics, Vol. 11, Issue 22
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
journal, April 2011
- Lopata, Kenneth; Govind, Niranjan
- Journal of Chemical Theory and Computation, Vol. 7, Issue 5
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012
- Lopata, K.; Van Kuiken, B. E.; Khalil, M.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
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
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, January 2015
- Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth
- Journal of Chemical Theory and Computation, Vol. 11, Issue 2
A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems
journal, December 2016
- De Giovannini, Umberto; Hübener, Hannes; Rubio, Angel
- Journal of Chemical Theory and Computation, Vol. 13, Issue 1
Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets
journal, March 2016
- Oviedo, M. Belén; Wong, Bryan M.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 4
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
Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative
journal, April 2011
- Chapman, Craig T.; Liang, Wenkel; Li, Xiaosong
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 10
Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study
journal, December 2012
- Ding, Feizhi; Chapman, Craig T.; Liang, Wenkel
- The Journal of Chemical Physics, Vol. 137, Issue 22
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
From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics
journal, January 2014
- Petrone, Alessio; Lingerfelt, David B.; Rega, Nadia
- Phys. Chem. Chem. Phys., Vol. 16, Issue 44
Quantum coherent plasmon in silver nanowires: A real-time TDDFT study
journal, June 2014
- Ding, Feizhi; Guidez, Emilie B.; Aikens, Christine M.
- The Journal of Chemical Physics, Vol. 140, Issue 24
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
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
journal, March 2015
- Peng, Bo; Lingerfelt, David B.; Ding, Feizhi
- The Journal of Physical Chemistry C, Vol. 119, Issue 11
Molecular Vibration Induced Plasmon Decay
journal, July 2017
- Donati, Greta; Lingerfelt, David B.; Aikens, Christine M.
- The Journal of Physical Chemistry C, Vol. 121, Issue 28
Using time-dependent density functional theory in real time for calculating electronic transport
journal, January 2016
- Schaffhauser, Philipp; Kümmel, Stephan
- Physical Review B, Vol. 93, Issue 3
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems
journal, March 2017
- Zelovich, Tamar; Hansen, Thorsten; Liu, Zhen-Fei
- The Journal of Chemical Physics, Vol. 146, Issue 9
Ab initio non-relativistic spin dynamics
journal, December 2014
- Ding, Feizhi; Goings, Joshua J.; Frisch, Michael J.
- The Journal of Chemical Physics, Vol. 141, Issue 21
Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations
journal, July 2015
- Peralta, Juan E.; Hod, Oded; Scuseria, Gustavo E.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 8
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
journal, February 2015
- Repisky, Michal; Konecny, Lukas; Kadek, Marius
- Journal of Chemical Theory and Computation, Vol. 11, Issue 3
X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix
journal, January 2015
- Kadek, Marius; Konecny, Lukas; Gao, Bin
- Physical Chemistry Chemical Physics, Vol. 17, Issue 35
Real time propagation of the exact two component time-dependent density functional theory
journal, September 2016
- Goings, Joshua J.; Kasper, Joseph M.; Egidi, Franco
- The Journal of Chemical Physics, Vol. 145, Issue 10
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
journal, November 2016
- Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav
- Journal of Chemical Theory and Computation, Vol. 12, Issue 12
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
journal, August 2013
- Sato, Takeshi; Ishikawa, Kenichi L.
- Physical Review A, Vol. 88, Issue 2
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics
journal, June 2013
- Miyagi, Haruhide; Madsen, Lars Bojer
- Physical Review A, Vol. 87, Issue 6
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis
journal, June 2014
- Miyagi, Haruhide; Madsen, Lars Bojer
- Physical Review A, Vol. 89, Issue 6
Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields
journal, February 2015
- Sato, Takeshi; Ishikawa, Kenichi L.
- Physical Review A, Vol. 91, Issue 2
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide
journal, August 2005
- Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter
- The Journal of Chemical Physics, Vol. 123, Issue 7
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD
journal, May 2011
- Sonk, Jason A.; Caricato, Marco; Schlegel, H. Bernhard
- The Journal of Physical Chemistry A, Vol. 115, Issue 18
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
journal, May 2012
- Luppi, Eleonora; Head-Gordon, Martin
- Molecular Physics, Vol. 110, Issue 9-10
Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms
journal, November 2012
- Hochstuhl, David; Bonitz, Michael
- Physical Review A, Vol. 86, Issue 5
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules
journal, December 2014
- Bauch, S.; Sørensen, L. K.; Madsen, L. B.
- Physical Review A, Vol. 90, Issue 6
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential
journal, February 2017
- Hoerner, Paul; Schlegel, H. Bernhard
- The Journal of Physical Chemistry A, Vol. 121, Issue 6
Ultrafast charge migration by electron correlation
journal, July 1999
- Cederbaum, L. S.; Zobeley, J.
- Chemical Physics Letters, Vol. 307, Issue 3-4
Complex absorbing potentials in the framework of electron propagator theory. I. General formalism
journal, September 2002
- Santra, Robin; Cederbaum, Lorenz S.
- The Journal of Chemical Physics, Vol. 117, Issue 12
Tracing molecular electronic excitation dynamics in real time and space
journal, April 2010
- Dutoi, Anthony D.; Cederbaum, Lorenz S.; Wormit, Michael
- The Journal of Chemical Physics, Vol. 132, Issue 14
Ultrafast correlation-driven electron dynamics
journal, June 2014
- Kuleff, Alexander I.; Cederbaum, Lorenz S.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 47, Issue 12
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics
journal, February 2011
- Huber, Christian; Klamroth, Tillmann
- The Journal of Chemical Physics, Vol. 134, Issue 5
Ab initio quantum dynamics using coupled-cluster
journal, May 2012
- Kvaal, Simen
- The Journal of Chemical Physics, Vol. 136, Issue 19
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
journal, November 2016
- Nascimento, Daniel R.; DePrince, A. Eugene
- Journal of Chemical Theory and Computation, Vol. 12, Issue 12
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
journal, June 2017
- Nascimento, Daniel R.; DePrince, A. Eugene
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
Time-dependent Kohn-Sham approach to quantum electrodynamics
journal, October 2011
- Ruggenthaler, M.; Mackenroth, F.; Bauer, D.
- Physical Review A, Vol. 84, Issue 4
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
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
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
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
Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry
journal, March 2017
- Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 12
A history of Runge-Kutta methods
journal, March 1996
- Butcher, J. C.
- Applied Numerical Mathematics, Vol. 20, Issue 3
On the exponential solution of differential equations for a linear operator
journal, November 1954
- Magnus, Wilhelm
- Communications on Pure and Applied Mathematics, Vol. 7, Issue 4
Propagators for the time-dependent Kohn–Sham equations
journal, August 2004
- Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
- The Journal of Chemical Physics, Vol. 121, Issue 8
A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields
journal, January 2005
- Li, Xiaosong; Smith, Stanley M.; Markevitch, Alexei N.
- Phys. Chem. Chem. Phys., Vol. 7, Issue 2
A pedagogical approach to the Magnus expansion
journal, June 2010
- Blanes, S.; Casas, F.; Oteo, J. A.
- European Journal of Physics, Vol. 31, Issue 4
Efficient first-principles electronic dynamics
journal, May 2011
- Liang, Wenkel; Chapman, Craig T.; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 134, Issue 18
A symplectic integration algorithm for separable Hamiltonian functions
journal, January 1991
- Candy, J.; Rozmus, W.
- Journal of Computational Physics, Vol. 92, Issue 1
The accuracy of symplectic integrators
journal, March 1992
- McLachlan, R. I.; Atela, P.
- Nonlinearity, Vol. 5, Issue 2
The Development of Variable-Step Symplectic Integrators, with Application to the Two-Body Problem
journal, July 1993
- Calvo, M. P.; Sanz-Serna, J. M.
- SIAM Journal on Scientific Computing, Vol. 14, Issue 4
Symplectic Numerical Methods for Hamiltonian Problems
journal, April 1993
- Sanz-Serna, J. M.; Calvo, M. P.
- International Journal of Modern Physics C, Vol. 04, Issue 02
Symplectic integrators for large scale molecular dynamics simulations: A comparison of several explicit methods
journal, September 1994
- Gray, Stephen K.; Noid, Donald W.; Sumpter, Bobby G.
- The Journal of Chemical Physics, Vol. 101, Issue 5
Classical Hamiltonian structures in wave packet dynamics
journal, April 1994
- Gray, Stephen K.; Verosky, John M.
- The Journal of Chemical Physics, Vol. 100, Issue 7
Equivariant constrained symplectic integration
journal, May 1995
- McLachlan, R. I.; Scovel, C.
- Journal of Nonlinear Science, Vol. 5, Issue 3
Shifted-update rotation: simple integration of the many-level Schrödinger equation to long times
journal, February 1995
- Bigwood, Robert; Gruebele, Martin
- Chemical Physics Letters, Vol. 233, Issue 4
Symplectic integrators for the multichannel Schrödinger equation
journal, June 1995
- Manolopoulos, David E.; Gray, Stephen K.
- The Journal of Chemical Physics, Vol. 102, Issue 23
Accurate symplectic integrators via random sampling
journal, July 1995
- Hoover, William G.; Kum, Oyeon; Owens, Nancy E.
- The Journal of Chemical Physics, Vol. 103, Issue 4
Classical numerical integrators for wave‐packet dynamics
journal, February 1996
- Sanz‐Serna, J. M.; Portillo, A.
- The Journal of Chemical Physics, Vol. 104, Issue 6
Symplectic integrators tailored to the time‐dependent Schrödinger equation
journal, May 1996
- Gray, Stephen K.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 104, Issue 18
Time-dependent Hartree-Fock calculations for + and + reactions
journal, April 1977
- Koonin, S. E.; Davies, K. T. R.; Maruhn-Rezwani, V.
- Physical Review C, Vol. 15, Issue 4
Three-dimensional time-dependent Hartree-Fock calculations: Application to + collisions
journal, May 1978
- Flocard, H.; Koonin, S. E.; Weiss, M. S.
- Physical Review C, Vol. 17, Issue 5
Three-dimensional time-dependent Hartree-Fock calculations of + and + fusion cross sections
journal, May 1978
- Bonche, P.; Grammaticos, B.; Koonin, S.
- Physical Review C, Vol. 17, Issue 5
Time-dependent quantum-mechanical methods for molecular dynamics
journal, April 1988
- Kosloff, Ronnie
- The Journal of Physical Chemistry, Vol. 92, Issue 8
Application of the imaginary time step method to the solution of the static Hartree-Fock problem
journal, June 1980
- Davies, K. T. R.; Flocard, H.; Krieger, S.
- Nuclear Physics A, Vol. 342, Issue 1
A random‐walk simulation of the Schrödinger equation: H + 3
journal, August 1975
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 63, Issue 4
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
journal, November 1976
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 65, Issue 10
Quantum chemistry by random walk: Higher accuracy
journal, October 1980
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 73, Issue 8
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011
- Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
- Chemical Reviews, Vol. 112, Issue 1
Time‐dependent self‐consistent field (TDSCF) approximation for a reaction coordinate coupled to a harmonic bath: Single and multiple configuration treatments
journal, November 1987
- Makri, Nancy; Miller, William H.
- The Journal of Chemical Physics, Vol. 87, Issue 10
Multiconfiguration time-dependent self-consistent field approximation for curve crossing in presence of a bath. A fast fourier transform study
journal, December 1988
- Kotler, Zvi; Nitzan, Abraham; Kosloff, R.
- Chemical Physics Letters, Vol. 153, Issue 6
The multi-configurational time-dependent Hartree approach
journal, January 1990
- Meyer, H. -D.; Manthe, U.; Cederbaum, L. S.
- Chemical Physics Letters, Vol. 165, Issue 1
Time-dependent local-density approximation in real time
journal, August 1996
- Yabana, K.; Bertsch, G. F.
- Physical Review B, Vol. 54, Issue 7
Optical response of small carbon clusters
journal, November 1997
- Yabana, K.; Bertsch, G. F.
- Zeitschrift f�r Physik D Atoms, Molecules and Clusters, Vol. 42, Issue 3
Real-space, real-time method for the dielectric function
journal, September 2000
- Bertsch, G. F.; Iwata, J. -I.; Rubio, Angel
- Physical Review B, Vol. 62, Issue 12
Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
journal, January 2003
- Moler, Cleve; Van Loan, Charles
- SIAM Review, Vol. 45, Issue 1
Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator
journal, October 2016
- Williams-Young, David; Goings, Joshua J.; Li, Xiaosong
- Journal of Chemical Theory and Computation, Vol. 12, Issue 11
Note on Exchange Phenomena in the Thomas Atom
journal, July 1930
- Dirac, P. A. M.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3
A variational solution of the time-dependent Schrodinger equation
journal, January 1964
- McLachlan, A. D.
- Molecular Physics, Vol. 8, Issue 1
On the equivalence of time-dependent variational principles
journal, September 1988
- Broeckhove, J.; Lathouwers, L.; Kesteloot, E.
- Chemical Physics Letters, Vol. 149, Issue 5-6
On the Dirac–Frenkel/McLachlan variational principle
journal, March 2000
- Raab, A.
- Chemical Physics Letters, Vol. 319, Issue 5-6
Application of compressed sensing to the simulation of atomic systems
journal, August 2012
- Andrade, X.; Sanders, J. N.; Aspuru-Guzik, A.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 35
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants
journal, July 2016
- Bruner, Adam; LaMaster, Daniel; Lopata, Kenneth
- Journal of Chemical Theory and Computation, Vol. 12, Issue 8
The Wiener (Root Mean Square) Error Criterion in Filter Design and Prediction
journal, April 1946
- Levinson, Norman
- Journal of Mathematics and Physics, Vol. 25, Issue 1-4
The Fitting of Time-Series Models
journal, January 1960
- Durbin, J.
- Revue de l'Institut International de Statistique / Review of the International Statistical Institute, Vol. 28, Issue 3
Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements
journal, February 2015
- Friese, Daniel H.; Beerepoot, Maarten T. P.; Ringholm, Magnus
- Journal of Chemical Theory and Computation, Vol. 11, Issue 3
Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes
journal, May 2015
- Friese, Daniel H.; Bast, Radovan; Ruud, Kenneth
- ACS Photonics, Vol. 2, Issue 5
Molecular response properties from explicitly time-dependent configuration interaction methods
journal, July 2007
- Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter
- The Journal of Chemical Physics, Vol. 127, Issue 3
Generation of Optical Harmonics
journal, August 1961
- Franken, P. A.; Hill, A. E.; Peters, C. W.
- Physical Review Letters, Vol. 7, Issue 4
Attosecond Pulse Trains Using High–Order Harmonics
journal, August 1996
- Antoine, Philippe; L'Huillier, Anne; Lewenstein, Maciej
- Physical Review Letters, Vol. 77, Issue 7
Plasma perspective on strong field multiphoton ionization
journal, September 1993
- Corkum, P. B.
- Physical Review Letters, Vol. 71, Issue 13
Theory of high-harmonic generation by low-frequency laser fields
journal, March 1994
- Lewenstein, M.; Balcou, Ph.; Ivanov, M. Yu.
- Physical Review A, Vol. 49, 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
Spectral and temporal structures of high-order harmonic generation of Na in intense mid-ir laser fields
journal, June 2001
- Chu, Xi; Chu, Shih-I; Laughlin, Cecil
- Physical Review A, Vol. 64, Issue 1
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction
journal, November 2015
- White, Alec F.; Heide, Chiara Josephine; Saalfrank, Peter
- Molecular Physics, Vol. 114, Issue 7-8
Controlling the high frequency response of H 2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study
journal, January 2016
- Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann
- The Journal of Chemical Physics, Vol. 144, Issue 4
Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction
journal, July 1957
- Landauer, R.
- IBM Journal of Research and Development, Vol. 1, Issue 3
Generalized many-channel conductance formula with application to small rings
journal, May 1985
- Büttiker, M.; Imry, Y.; Landauer, R.
- Physical Review B, Vol. 31, Issue 10
Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
journal, March 2017
- Ding, Feizhi; Manby, Frederick R.; Miller, Thomas F.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 4
On the Derivation of the Dispersion Formula for Nuclear Reactions
journal, October 1939
- Siegert, A. J. F.
- Physical Review, Vol. 56, Issue 8
Reflection-free complex absorbing potentials
journal, April 1995
- Riss, U. V.; Meyer, H. -D
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 8
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
journal, May 2014
- Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard
- The Journal of Chemical Physics, Vol. 140, Issue 17
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes
journal, August 2010
- Greenman, Loren; Ho, Phay J.; Pabst, Stefan
- Physical Review A, Vol. 82, Issue 2
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential
journal, May 2015
- Krause, Pascal; Schlegel, H. Bernhard
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 11
Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory
journal, September 2009
- Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann
- The Journal of Chemical Physics, Vol. 131, Issue 11
Comparison of quantum and semiclassical radiation theories with application to the beam maser
journal, January 1963
- Jaynes, E. T.; Cummings, F. W.
- Proceedings of the IEEE, Vol. 51, Issue 1
Manipulating molecules with quantum light
journal, March 2017
- Kowalewski, Markus; Mukamel, Shaul
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 13
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
journal, November 2012
- Bernadotte, Stephan; Atkins, Andrew J.; Jacob, Christoph R.
- The Journal of Chemical Physics, Vol. 137, Issue 20
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation
journal, December 2015
- Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 143, Issue 23
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
journal, June 2015
- List, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond
- The Journal of Chemical Physics, Vol. 142, Issue 24
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
journal, January 1937
- London, F.
- Journal de Physique et le Radium, Vol. 8, Issue 10
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
journal, July 2006
- Krykunov, Mykhaylo; Autschbach, Jochen
- The Journal of Chemical Physics, Vol. 125, Issue 3
Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory
journal, January 2007
- Krykunov, Mykhaylo; Autschbach, Jochen
- The Journal of Chemical Physics, Vol. 126, Issue 2
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets
journal, December 2008
- Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper
- The Journal of Chemical Physics, Vol. 129, Issue 21
Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence
journal, January 2009
- Shcherbin, Dmitry; Thorvaldsen, Andreas J.; Ruud, Kenneth
- Phys. Chem. Chem. Phys., Vol. 11, Issue 5
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
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
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
Control and analysis of single-determinant electron dynamics
journal, May 2012
- Ramakrishnan, Raghunathan; Nest, Mathias
- Physical Review A, Vol. 85, Issue 5
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
Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us
journal, August 2011
- Fuks, J. I.; Helbig, N.; Tokatly, I. V.
- Physical Review B, Vol. 84, Issue 7
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
Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses
journal, February 2012
- Raghunathan, Shampa; Nest, Mathias
- The Journal of Chemical Physics, Vol. 136, Issue 6
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
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
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
journal, September 2015
- Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10