Time-dependent density functional theory: Past, present, and future

Abstract

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties. We discuss some of the challenges involved in making accurate predictions for these properties.

12 pages, 4 figures

References in corpus (17)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Density functional method for nonequilibrium electron transport
• Van der Waals Density Functional for General Geometries
• Van der Waals Energies in Density Functional Theory
• Current-dependent exchange-correlation potential for dynamical linear response theory
• Time-dependent quantum transport: A practical scheme using density functional theory
• Time-Dependent Partition-Free Approach in Resonant Tunneling Systems
• Time-dependent density functional theory beyond the adiabatic local density approximation
• Describing static correlation in bond dissociation by Kohn-Sham density functional theory
• Excitations in time-dependent density-functional theory
• Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
• Time-dependent electron localization function
• Current-Density Functional Theory of the Response of Solids
• Sensitive Detection of Cold Cesium Molecules by Radiative Feshbach Spectroscopy
• Coherent control of intersubband optical bistability in quantum wells
• Kinetic theory of quantum transport at the nanoscale
• Continuum states from time-dependent density functional theory

Cited by in corpus (86)

• Perspective on density functional theory
• Quantum Chemistry in the Age of Quantum Computing
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• Classical dynamical density functional theory: from fundamentals to applications
• Future of Nuclear Fission Theory
• Density functional calculations of nanoscale conductance
• It is all about phases: ultrafast holographic photoelectron imaging
• Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states -1, 0, +1, and +2
• A brief compendium of time-dependent density-functional theory
• The Hubbard Dimer: A density functional case study of a many-body problem
• Is time-dependent density functional theory formally exact?
• Density functional theory beyond the linear regime: Validating adiabatic LDA
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• Thermodynamics and its Prediction and CALPHAD Modeling: Review, State of the Art, and Perspectives
• Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory
• Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
• Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
• Long-range excitations in time-dependent density functional theory
• Can ensemble density functional theory yield accurate double excitations?
• Sublinear scaling for time-dependent stochastic density functional theory
• Density Functional Theory for Electronic Excited States
• Limits to the Optical Response of Graphene and 2D Materials
• Optical spectra from molecules to crystals: Insight from many-body perturbation theory
• Quantum memory effects on the dynamics of electrons in small gold clusters
• Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
• Jellium-with-gap model applied to semilocal kinetic functionals
• Rydberg transition frequencies from the Local Density Approximation
• A Density Functional Extension to Excited State Mean-Field Theory
• Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
• Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
• Time-dependent density-functional theory for real-time electronic dynamics on material surfaces
• Fragment-based Time-dependent Density-functional Theory
• Propagation of maximally localized Wannier functions in real-time TDDFT
• Time-dependent Density Functional calculation of e-H scattering
• State-Specific Coupled-Cluster Methods for Excited States
• Exact Excited-State Functionals of the Asymmetric Hubbard Dimer
• Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
• Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
• Semiclassical Electron Correlation in Density-Matrix Time-Propagation
• Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
• Local density approximations from finite systems
• The quantum defect: the true measure of time-dependent density-functional results for atoms
• Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
• Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory
• An Excited-State-Specific Pseudoprojected Coupled-Cluster Theory
• A Snapshot of Time-Dependent Density-Functional Theory
• Excited State Mean-Field Theory without Automatic Differentiation
• Long-time behaviour of time-dependent density functional theory
• Carbonyl sulphide under strong laser field: time-dependent density functional theory
• Melting a Hubbard dimer: benchmarks of `ALDA' for quantum thermodynamics
• Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theory
• A new challenge for time-dependent density-functional theory
• Time-dependent density-functional theory for strongly interacting electrons
• Time-dependent renormalized-natural-orbital theory applied to laser-driven H${}_2^{+}$
• A new framework for frequency-dependent polarizable force fields
• Double-Pole Approximation in Time-Dependent Density Functional Theory
• Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
• Insights From Exact Exchange-Correlation Kernels
• Learning Potentials of Quantum Systems using Deep Neural Networks
• On the Action Formalism of Time-dependent Density-functional Theory
• Quasi-classical model of dynamic molecular structure and non-destructive wavepacket manipulation by ultrashort laser pulses
• On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited
• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory
• Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer
• Comparison of local density functionals based on electron gas and finite systems
• Accurate atomic quantum defects from particle-particle random phase approximation
• Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and Nanostructures
• Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization group
• Probing the role of excited states in ionization of acetylene
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• High harmonic generation from pre-ionized H${}_2$ in ultrashort intense laser fields
• Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry
• Investigating interaction-induced chaos using time-dependent density functional theory
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four
• Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy
• Dynamics of observables and exactly solvable quantum problems: Using time-dependent density functional theory to control quantum systems
• Full Quantum Work Statistics for Non-Homogeneous Many-Body Systems
• Viscoelastic description of electron subsystem of a semi-bounded metal within generalized "jellium" model
• The Role of Exact Conditions in TDDFT
• A mathematical analysis of the adiabatic Dyson equation from time-dependent density functional theory
• Non-Markovian transients in transport across chiral quantum wires using space-time non-equilibrium Green functions
• Practical recipes for the model order reduction, dynamical simulation, and compressive sampling of large-scale open quantum systems
• Warming Up Density Functional Theory
• One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory