- Home
- Publications
- Publication Search
- Publication Details
Title
Real-time time-dependent electronic structure theory
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 8, Issue 1, Pages e1341
Publisher
Wiley
Online
2017-09-29
DOI
10.1002/wcms.1341
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI
- (2017) Silvio Pipolo et al. JOURNAL OF CHEMICAL PHYSICS
- Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems
- (2017) Tamar Zelovich et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
- (2017) Feizhi Ding et al. Journal of Chemical Theory and Computation
- Accelerating Realtime TDDFT with Block-Orthogonalized Manby–Miller Embedding Theory
- (2017) Kevin J. Koh et al. Journal of Chemical Theory and Computation
- Molecular Vibration Induced Plasmon Decay
- (2017) Greta Donati et al. Journal of Physical Chemistry C
- Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
- (2017) Daniel R. Nascimento et al. Journal of Physical Chemistry Letters
- Manipulating molecules with quantum light
- (2017) Markus Kowalewski et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry
- (2017) Johannes Flick et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Electron dynamics with real-time time-dependent density functional theory
- (2016) Makenzie R. Provorse et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Real time propagation of the exact two component time-dependent density functional theory
- (2016) Joshua J. Goings et al. JOURNAL OF CHEMICAL PHYSICS
- An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra
- (2016) Joshua J. Goings et al. JOURNAL OF CHEMICAL PHYSICS
- Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study
- (2016) Jan Boyke Schönborn et al. JOURNAL OF CHEMICAL PHYSICS
- Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets
- (2016) M. Belén Oviedo et al. Journal of Chemical Theory and Computation
- Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator
- (2016) David Williams-Young et al. Journal of Chemical Theory and Computation
- Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
- (2016) Lukas Konecny et al. Journal of Chemical Theory and Computation
- A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems
- (2016) Umberto De Giovannini et al. Journal of Chemical Theory and Computation
- Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants
- (2016) Adam Bruner et al. Journal of Chemical Theory and Computation
- Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
- (2016) Daniel R. Nascimento et al. Journal of Chemical Theory and Computation
- Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite
- (2016) Triet S. Nguyen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Driven Liouville von Neumann Equation in Lindblad Form
- (2016) Oded Hod et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation
- (2016) Tamar Zelovich et al. Journal of Physical Chemistry C
- Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization
- (2016) P Elliott et al. NEW JOURNAL OF PHYSICS
- Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme
- (2015) Alberto Castro et al. EUROPEAN PHYSICAL JOURNAL B
- The consequences of improperly describing oscillator strengths beyond the electric dipole approximation
- (2015) Patrick J. Lestrange et al. JOURNAL OF CHEMICAL PHYSICS
- Time-dependent non-equilibrium dielectric response in QM/continuum approaches
- (2015) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics
- (2015) Triet S. Nguyen et al. JOURNAL OF CHEMICAL PHYSICS
- Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
- (2015) Nanna Holmgaard List et al. JOURNAL OF CHEMICAL PHYSICS
- Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations
- (2015) Juan E. Peralta et al. Journal of Chemical Theory and Computation
- Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2
- (2015) Triet S. Nguyen et al. Journal of Chemical Theory and Computation
- Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
- (2015) Samat Tussupbayev et al. Journal of Chemical Theory and Computation
- Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements
- (2015) Daniel H. Friese et al. Journal of Chemical Theory and Computation
- X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
- (2015) Ranelka G. Fernando et al. Journal of Chemical Theory and Computation
- Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
- (2015) Michal Repisky et al. Journal of Chemical Theory and Computation
- Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
- (2015) Makenzie R. Provorse et al. Journal of Chemical Theory and Computation
- Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
- (2015) Sean A. Fischer et al. Journal of Chemical Theory and Computation
- Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
- (2015) Bo Peng et al. Journal of Physical Chemistry C
- Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential
- (2015) Pascal Krause et al. Journal of Physical Chemistry Letters
- Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction
- (2015) Alec F. White et al. MOLECULAR PHYSICS
- X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
- (2015) Marius Kadek et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields
- (2015) Takeshi Sato et al. PHYSICAL REVIEW A
- Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
- (2015) Camilla Pellegrini et al. PHYSICAL REVIEW LETTERS
- Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition
- (2015) Johanna I. Fuks et al. PHYSICAL REVIEW LETTERS
- Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
- (2015) Johannes Flick et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes
- (2015) Daniel H. Friese et al. ACS Photonics
- Two-electron Rabi oscillations in real-time time-dependent density-functional theory
- (2014) Bradley F. Habenicht et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio non-relativistic spin dynamics
- (2014) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
- (2014) Pascal Krause et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum coherent plasmon in silver nanowires: A real-time TDDFT study
- (2014) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
- (2014) Uriel N. Morzan et al. JOURNAL OF CHEMICAL PHYSICS
- State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions
- (2014) Tamar Zelovich et al. Journal of Chemical Theory and Computation
- Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
- (2014) Stefano Corni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ultrafast correlation-driven electron dynamics
- (2014) Alexander I Kuleff et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics
- (2014) Alessio Petrone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis
- (2014) Haruhide Miyagi et al. PHYSICAL REVIEW A
- Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays
- (2014) A. Crawford-Uranga et al. PHYSICAL REVIEW A
- Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules
- (2014) S. Bauch et al. PHYSICAL REVIEW A
- Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory
- (2014) Michael Ruggenthaler et al. PHYSICAL REVIEW A
- Coherent ultrafast charge transfer in an organic photovoltaic blend
- (2014) S. M. Falke et al. SCIENCE
- Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory
- (2013) Umberto De Giovannini et al. CHEMPHYSCHEM
- An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
- (2013) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
- (2013) Kenneth Lopata et al. Journal of Chemical Theory and Computation
- Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
- (2013) Craig T. Chapman et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory
- (2013) J. I. Fuks et al. Journal of Physical Chemistry Letters
- Remarks on time-dependent [current]-density functional theory for open quantum systems
- (2013) Joel Yuen-Zhou et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics
- (2013) Haruhide Miyagi et al. PHYSICAL REVIEW A
- Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
- (2013) Takeshi Sato et al. PHYSICAL REVIEW A
- Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons
- (2013) I. V. Tokatly PHYSICAL REVIEW LETTERS
- Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system
- (2013) Carlo Andrea Rozzi et al. Nature Communications
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- Ab initio quantum dynamics using coupled-cluster
- (2012) Simen Kvaal JOURNAL OF CHEMICAL PHYSICS
- Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses
- (2012) Shampa Raghunathan et al. JOURNAL OF CHEMICAL PHYSICS
- Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study
- (2012) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
- (2012) Stephan Bernadotte et al. JOURNAL OF CHEMICAL PHYSICS
- The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory
- (2012) Shampa Raghunathan et al. Journal of Chemical Theory and Computation
- Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
- (2012) K. Lopata et al. Journal of Chemical Theory and Computation
- Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model
- (2012) Wenkel Liang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
- (2012) Phu D. Nguyen et al. Journal of Physical Chemistry Letters
- Computation of high-harmonic generation spectra of H2and N2in intense laser pulses using quantum chemistry methods and time-dependent density functional theory
- (2012) Eleonora Luppi et al. MOLECULAR PHYSICS
- Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms
- (2012) David Hochstuhl et al. PHYSICAL REVIEW A
- Control and analysis of single-determinant electron dynamics
- (2012) Raghunathan Ramakrishnan et al. PHYSICAL REVIEW A
- Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory
- (2012) A. Castro et al. PHYSICAL REVIEW LETTERS
- Application of compressed sensing to the simulation of atomic systems
- (2012) X. Andrade et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses
- (2011) Kevin Krieger et al. CHEMICAL PHYSICS
- Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study
- (2011) Letizia Chiodo et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics
- (2011) Christian Huber et al. JOURNAL OF CHEMICAL PHYSICS
- Magnetic circular dichroism in real-time time-dependent density functional theory
- (2011) K.-M. Lee et al. JOURNAL OF CHEMICAL PHYSICS
- Open-system electronic dynamics and thermalized electronic structure
- (2011) Craig T. Chapman et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient first-principles electronic dynamics
- (2011) Wenkel Liang et al. JOURNAL OF CHEMICAL PHYSICS
- Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
- (2011) Kenneth Lopata et al. Journal of Chemical Theory and Computation
- Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching
- (2011) Shampa Raghunathan et al. Journal of Chemical Theory and Computation
- TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD
- (2011) Jason A. Sonk et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative
- (2011) Craig T. Chapman et al. Journal of Physical Chemistry Letters
- First-principles Liouville-von Neumann equation for open systems and its applications
- (2011) Siu Kong Koo et al. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
- Time-dependent Kohn-Sham approach to quantum electrodynamics
- (2011) M. Ruggenthaler et al. PHYSICAL REVIEW A
- Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us
- (2011) J. I. Fuks et al. PHYSICAL REVIEW B
- A pedagogical approach to the Magnus expansion
- (2010) S Blanes et al. EUROPEAN JOURNAL OF PHYSICS
- Tracing molecular electronic excitation dynamics in real time and space
- (2010) Anthony D. Dutoi et al. JOURNAL OF CHEMICAL PHYSICS
- Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes
- (2010) Loren Greenman et al. PHYSICAL REVIEW A
- Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory
- (2009) Stefan Klinkusch et al. JOURNAL OF CHEMICAL PHYSICS
- Oscillator strength distribution of in the time-dependent density functional theory
- (2009) Y. Kawashita et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Towards a gauge invariant method for molecular chiroptical properties in TDDFT
- (2009) Daniele Varsano et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
- (2009) M. Ruggenthaler et al. PHYSICAL REVIEW LETTERS
- Strong-field ionization in time-dependent density functional theory
- (2008) A. S. de Wijn et al. EPL
- A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets
- (2008) Andreas J. Thorvaldsen et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence
- (2008) Dmitry Shcherbin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started