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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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Synthesis, analysis of spectroscopic and nonlinear optical properties of the novel compound: (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine

TL;DR: The linear polarIZability and first hyper polarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials.
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Ab Initio Investigation of the n → π* Transitions in Thiocarbonyl Dyes

TL;DR: The n --> pi* transitions in more than 100 thiocarbonyl dyes have been calculated with an ab initio procedure relying on the combination of time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) for modeling the bulk solvent effects on both the geometrical and electronic structures.
Journal ArticleDOI

turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

TL;DR: A new release of the turboTDDFT code is presented featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of theLiouvillian super-operator.
Journal ArticleDOI

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

TL;DR: An all-electron DKS approach based on the use of G-spinor basis sets, Hermite Gaussian functions, state-of-the-art density-fitting techniques and memory distributed parallelism is described, which would make possible to describe molecules in strong fields, accurately accounting for relativistic kinematic effects and spin-orbit coupling.
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It is all about phases: ultrafast holographic photoelectron imaging

TL;DR: In this article, an organizational effort towards unifying the literature on photoelectron holography is presented. And a broad discussion of the theoretical methods employed, and of the key challenges and future possibilities are discussed.
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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