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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

A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

TL;DR: In this article, a method for calculating frequency-dependent polarizabilities and Van der Waals dispersion coefficients, which scales favorably with the number of electrons, has been implemented in the Amsterdam Density Functional package.
Journal ArticleDOI

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation.

TL;DR: It is shown that grain boundaries notably accelerate the electron-hole recombination in MAPbI3, and a route to increased photon-to-electron conversion efficiencies through rational GB passivation is suggested.
Journal ArticleDOI

Extracting electron transfer coupling elements from constrained density functional theory.

TL;DR: A method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT and completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases.
Journal ArticleDOI

Theoretical Modeling of Singlet Fission

TL;DR: A review of the most recent advances with respect to the theoretical and computational studies on the singlet fission phenomenon revisits important aspects regarding electronic states involved in the process, the evaluation of fission rates and interstate couplings, and the advances in the design and characterization of single fission compounds and materials.
Book ChapterDOI

Time-dependent density functional theory

TL;DR: Time-dependent density functional theory (TDDFT) has developed rapidly since its beginnings in 1984 [472, 473] as discussed by the authors, and it has been applied extensively in the literature.
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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