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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

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
Journal ArticleDOI

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

TL;DR: In this paper, the three-parameter Lee-Yang-Parr (B3LYP) functional was used to compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and porphin.
Journal ArticleDOI

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

TL;DR: In this paper, the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules is evaluated.
References
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Journal ArticleDOI

Hohenberg-kohn theorem for time-dependent ensembles

TL;DR: It is proven that the Runge-Gross version of the Hohenberg-Kohn theorem is valid for arbitrary time-dependent ensembles.
Journal ArticleDOI

Kohn-Sham equation for time-dependent ensembles.

TL;DR: The Kohn-Sham equation and its duplicated formalism for the Liouville equation for arbitrary time-dependent ensembles are derived.
Journal ArticleDOI

A Density-Functional Calculation of Dynamic Dipole Polarizabilities of Noble Gas Atoms

TL;DR: Using a very simple trial function and unperturbed electron densities calculated by a new procedure, the frequency-dependent dipole polarizability α (ω) of Ne, Ar, Kr and Xe has been calculated in the range 0 ≤ ω ≤ 045 au, by a Karplus-Kolker-type variation-perturbation method.
Journal ArticleDOI

Charge exchange in Li2+(1s) + H(ls) collisions. a molecular approach including two-electron translation factors

TL;DR: In this article, the authors calculate the cross section for the charge exchange process in Li 2+ (1s)+H(1s) collisions, using an eight term molecular expansion that includes a two-electron common translation factor.
Journal ArticleDOI

A simple density-functional calculation of frequency-dependent multipole polarizabilities of noble gas atoms

TL;DR: In this article, frequency-dependent 2L-pole polarizabilities of He, Ne, Ar, Kr and Xe in their ground states have been calculated by numerically solving for each frequency only two, instead of 2N (N = number of electrons), perturbative equations.
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