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Journal ArticleDOI

Density-Functional Theory for Time-Dependent Systems

Erich Runge, +1 more
- 19 Mar 1984 - 
- Vol. 52, Iss: 12, pp 997-1000
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TLDR
In this article, a time-dependent version of density functional theory was proposed to deal with the non-perturbative quantum mechanical description of interacting many-body systems moving in a very strong timedependent external field.
Abstract
The response of an interacting many-particle system to a time-dependent external field can usually be treated within linear response theory. Due to rapid experimental progress in the field of laser physics, however, ultra-short laser pulses of very high intensity have become available in recent years. The electric field produced in such pulses can reach the strength of the electric field caused by atomic nuclei. If an atomic system is placed in the focus of such a laser pulse one observes a wealth of new phenomena [1] which cannot be explained by traditional perturbation theory. The non-perturbative quantum mechanical description of interacting particles moving in a very strong time-dependent external field therefore has become a prominent problem of theoretical physics. In principle, it requires a full solution of the time-dependent Schrodinger equation for the interacting many-body system, which is an exceedingly difficult task. In view of the success of density functional methods in the treatment of stationary many-body systems and in view of their numerical simplicity, a time-dependent version of density functional theory appears highly desirable, both within and beyond the regime of linear response.

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Citations
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Journal ArticleDOI

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

TL;DR: The Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems and shown that the lead spectral function and the dynamics response can be treated accurately.
Journal ArticleDOI

Predicting the UV–vis spectra of oxazine dyes

TL;DR: In this paper, the authors investigated the ability of time-dependent density functional theory (TD-DFT) to predict the absorption spectra of a series of oxazine dyes and the effect of solvent on the accuracy of these predictions.
Journal ArticleDOI

Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening

TL;DR: A small virtual library of novel, heterocycle-substituted Pechmann dyes were screened and substitution was shown to be a viable strategy for colour tuning, giving λ(max) from 522 (4-pyridyl) to 627 (2-indolyl) nm.
Journal ArticleDOI

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems.

TL;DR: A novel theoretical approach to simulate spin, time, and angular-resolved photoelectron spectroscopy from first-principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures is presented.
References
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Journal ArticleDOI

Self-Consistent Equations Including Exchange and Correlation Effects

TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI

Inhomogeneous Electron Gas

TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...
Journal ArticleDOI

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

TL;DR: The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.
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