标题
Real-time time-dependent electronic structure theory
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 8, Issue 1, Pages e1341
出版商
Wiley
发表日期
2017-09-29
DOI
10.1002/wcms.1341
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now