Perspective: Fundamental aspects of time-dependent density functional theory

Electron dynamics with real-time time-dependent density functional theory

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization

(2016) P Elliott et al.   NEW JOURNAL OF PHYSICS

Time-dependent density functional theory beyond Kohn–Sham Slater determinants

(2016) Johanna I. Fuks et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

(2015) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme

(2015) Alberto Castro et al.   EUROPEAN PHYSICAL JOURNAL B

Subsystem real-time time dependent density functional theory

(2015) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

(2015) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

First-order derivative couplings between excited states from adiabatic TDDFT response theory

(2015) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT

(2015) K. Krieger et al.   Journal of Chemical Theory and Computation

Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory

(2015) Micael J. T. Oliveira 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

Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory

(2015) Michael Ruggenthaler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

(2015) David A. Egger et al.   NANO LETTERS

Insights into colour-tuning of chlorophyll optical response in green plants

(2015) Joaquim Jornet-Somoza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protocol for observing molecular dipole excitations by attosecond self-streaking

(2015) Georg Wachter et al.   PHYSICAL REVIEW A

Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

(2015) Arthur Russakoff et al.   PHYSICAL REVIEW A

Some exact properties of the nonequilibrium response function for transient photoabsorption

(2015) E. Perfetto et al.   PHYSICAL REVIEW A

Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures

(2015) Andreas Görling   PHYSICAL REVIEW B

Time-dependent density functional theory of high-intensity short-pulse laser irradiation on insulators

(2015) S. A. Sato et al.   PHYSICAL REVIEW B

Simple screened exact-exchange approach for excitonic properties in solids

(2015) Zeng-hui Yang et al.   PHYSICAL REVIEW B

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

(2015) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional

(2015) J. A. Berger   PHYSICAL REVIEW LETTERS

Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme

(2015) Santiago Rigamonti et al.   PHYSICAL REVIEW LETTERS

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory

(2015) P. Wopperer et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS 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

Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells

(2014) Filippo De Angelis   ACCOUNTS OF CHEMICAL RESEARCH

Visual degradation in Leonardo da Vinci's iconic self-portrait: A nanoscale study

(2014) A. Mosca Conte et al.   APPLIED PHYSICS LETTERS

Two-electron Rabi oscillations in real-time time-dependent density-functional theory

(2014) Bradley F. Habenicht et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic and interaction components of the exact time-dependent correlation potential

(2014) Kai Luo et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

(2014) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

(2014) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

(2014) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

(2014) Johanna I. Fuks et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Charge transfer in time-dependent density-functional theory: Insights from the asymmetric Hubbard dimer

(2014) J. I. Fuks et al.   PHYSICAL REVIEW A

Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains

(2014) L. Mancini et al.   PHYSICAL REVIEW B

Coherent ultrafast charge transfer in an organic photovoltaic blend

(2014) S. M. Falke et al.   SCIENCE

A Brief Compendium of Time-Dependent Density Functional Theory

(2013) Carsten A. Ullrich et al.   BRAZILIAN JOURNAL OF PHYSICS

Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory

(2013) Umberto De Giovannini et al.   CHEMPHYSCHEM

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Many-body quantum dynamics from the density

(2013) S. E. B. Nielsen et al.   EPL

On the subsystem formulation of linear-response time-dependent DFT

(2013) Michele Pavanello   JOURNAL OF CHEMICAL PHYSICS

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

(2013) Andreas Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory

(2013) J. I. Fuks et al.   Journal of Physical Chemistry Letters

Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)

(2013) Annapaola Migani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exact time-dependent density functional theory for impurity models

(2013) Peter Schmitteckert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Current densities in density-functional theory

(2013) Elliott H. Lieb et al.   PHYSICAL REVIEW A

Analytic density functionals with initial-state dependence and memory

(2013) M. Ruggenthaler et al.   PHYSICAL REVIEW A

Exact time-dependent density-functional potentials for strongly correlated tunneling electrons

(2013) M. J. P. Hodgson et al.   PHYSICAL REVIEW B

Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel

(2013) Paolo E. Trevisanutto et al.   PHYSICAL REVIEW B

Direct calculation of exciton binding energies with time-dependent density-functional theory

(2013) Zeng-hui Yang et al.   PHYSICAL REVIEW B

Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory

(2013) S. Kurth et al.   PHYSICAL REVIEW LETTERS

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

(2013) Eli Kraisler et al.   PHYSICAL REVIEW LETTERS

Fragment-Based Time-Dependent Density Functional Theory

(2013) Martín A. Mosquera et al.   PHYSICAL REVIEW LETTERS

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

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

A minimal model for excitons within time-dependent density-functional theory

(2012) Zeng-hui Yang 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

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

First-principles molecular-dynamics simulation of biphenyl under strong laser pulses by time-dependent density-functional theory

(2012) Jun Haruyama et al.   PHYSICAL REVIEW A

Density-potential mappings in quantum dynamics

(2012) M. Ruggenthaler et al.   PHYSICAL REVIEW A

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren et al.   PHYSICAL REVIEW A

Propagation of initially excited states in time-dependent density-functional theory

(2012) Peter Elliott et al.   PHYSICAL REVIEW A

Control and analysis of single-determinant electron dynamics

(2012) Raghunathan Ramakrishnan et al.   PHYSICAL REVIEW A

Time-dependent density functional theory on a lattice

(2012) M. Farzanehpour et al.   PHYSICAL REVIEW B

Time-dependent density functional theory for strong electromagnetic fields in crystalline solids

(2012) K. Yabana et al.   PHYSICAL REVIEW B

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

Kohn-Sham Self-Interaction Correction in Real Time

(2012) D. Hofmann et al.   PHYSICAL REVIEW LETTERS

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

(2012) P. Elliott et al.   PHYSICAL REVIEW LETTERS

Exact Density-Functional Potentials for Time-Dependent Quasiparticles

(2012) J. D. Ramsden et al.   PHYSICAL REVIEW LETTERS

Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses

(2011) Kevin Krieger et al.   CHEMICAL PHYSICS

A unified approach to the density-potential mapping in a family of time-dependent density functional theories

(2011) I.V. Tokatly   CHEMICAL PHYSICS

Some open questions in TDDFT: Clues from lattice models and Kadanoff–Baym dynamics

(2011) C. Verdozzi et al.   CHEMICAL PHYSICS

Perspectives on double-excitations in TDDFT

(2011) Peter Elliott et al.   CHEMICAL PHYSICS

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Global fixed-point proof of time-dependent density-functional theory

(2011) M. Ruggenthaler et al.   EPL

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

Domains of time-dependent density-potential mappings

(2011) M Penz et al.   Journal of Physics A-Mathematical and Theoretical

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonperturbative time-dependent density-functional theory of ionization and harmonic generation in OCS and CS2molecules with ultrashort intense laser pulses: Intensity and orientational effects

(2011) Emmanuel Penka Fowe et al.   PHYSICAL REVIEW A

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

Time-dependent current density functional theory on a lattice

(2011) I. V. Tokatly   PHYSICAL REVIEW B

Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory

(2011) V. U. Nazarov et al.   PHYSICAL REVIEW LETTERS

Charge Resonance Enhanced Ionization ofCO2Probed by Laser Coulomb Explosion Imaging

(2011) Irina Bocharova et al.   PHYSICAL REVIEW LETTERS

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

(2010) Grzegorz Mazur et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Density-potential mapping in time-dependent density-functional theory

(2010) N. T. Maitra et al.   PHYSICAL REVIEW A

Adiabatic approximation in time-dependent reduced-density-matrix functional theory

(2010) Ryan Requist et al.   PHYSICAL REVIEW A

Coherent phonon generation in time-dependent density functional theory

(2010) Y. Shinohara et al.   PHYSICAL REVIEW B

Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory

(2010) S. Kurth et al.   PHYSICAL REVIEW LETTERS

Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation

(2010) Joel Yuen-Zhou et al.   PHYSICAL REVIEW LETTERS

Semiclassical Electron Correlation in Density-Matrix Time Propagation

(2010) A. K. Rajam et al.   PHYSICAL REVIEW LETTERS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Double excitations in finite systems

(2009) P. Romaniello et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange–correlation kernel in the common energy denominator approximation

(2009) Oleg V. Gritsenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time

(2009) Mark Thiele et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density-functional approach for exciton binding energies

(2009) V. Turkowski et al.   PHYSICAL REVIEW B

Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory

(2009) M. Ruggenthaler et al.   PHYSICAL REVIEW LETTERS

Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective

(2009) Oleg V. Prezhdo et al.   PROGRESS IN SURFACE SCIENCE

Attosecond physics

(2009) Ferenc Krausz et al.   REVIEWS OF MODERN PHYSICS

Quantum Drude friction for time-dependent density functional theory

(2008) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

(2008) Roland Mitrić et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the dressed time-dependent density functional theory for the excited states of linear polyenes

(2008) Grzegorz Mazur et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional calculations of nanoscale conductance

(2008) Max Koentopp et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Comment on “Critique of the foundations of time-dependent density-functional theory”

(2008) Neepa T. Maitra et al.   PHYSICAL REVIEW A

Real-time resolution of the causality paradox of time-dependent density-functional theory

(2008) Giovanni Vignale   PHYSICAL REVIEW A

Time-Dependent Density-Functional Theory and Strongly Correlated Systems: Insight from Numerical Studies

(2008) Claudio Verdozzi   PHYSICAL REVIEW LETTERS

Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory

(2008) H. O. Wijewardane et al.   PHYSICAL REVIEW LETTERS

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory

(2008) M. Thiele et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE