# Time-dependent density functional theory: past, present, and future.

@article{Burke2005TimedependentDF, title={Time-dependent density functional theory: past, present, and future.}, author={Kieron Burke and Jan Werschnik and Eberhard K. U. Gross}, journal={The Journal of chemical physics}, year={2005}, volume={123 6}, pages={ 62206 } }

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.

## 701 Citations

A Brief Compendium of Time-Dependent Density Functional Theory

- Physics
- 2014

Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a…

Time-dependent density-functional theory for open electronic systems

- ChemistryScience China Chemistry
- 2013

Time-dependent density-functional theory (TDDFT) has been successfully applied to predict excited-state properties of isolated and periodic systems. However, it cannot address a system coupled to an…

Long-range excitations in time-dependent density functional theory.

- PhysicsThe Journal of chemical physics
- 2006

Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation because of the static correlation created by the step in the exact Kohn-Sham ground-state potential between the two fragments.

Perspective on density functional theory.

- ChemistryThe Journal of chemical physics
- 2012

This perspective reviews some recent progress and ongoing challenges in density functional theory.

Time-dependent density-functional approaches to ultrafast intersubband dynamics in quantum wells

- Chemistry
- 2006

Time-dependent density-functional theory (TDDFT) has the capability to describe the dynamics of manyelectron systems in principle exactly. This article provides a brief overview of the basic concepts…

The quantum defect: the true measure of time-dependent density-functional results for atoms.

- PhysicsThe Journal of chemical physics
- 2006

Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such calculations are…

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules.

- PhysicsThe Journal of chemical physics
- 2010

Time-dependent density functional theory is applied to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function, providing a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy.

Time-dependent density functional calculation of e-H scattering.

- PhysicsPhysical review letters
- 2007

Exact exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase shifts.

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.

- ChemistryThe Journal of chemical physics
- 2008

This work implements the method within SIESTA, a standard ground-state DFT package with local atomic basis-set representation and real-time propagation of excited state wave functions, and demonstrates its potential for realistic and accurate excited state dynamics simulations.

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