Excitation energies from time-dependent density-functional theory.
Reads0
Chats0
TLDR
In this article, a density-functional approach to calculate the excitation spectrum of many-electron systems is proposed, which can rigorously express the full linear density response of the interacting system, which has poles at the exact excitation energies, in terms of the response function of the noninteracting (Kohn-Sham) system and a frequency-dependent exchange-correlation kernel.Abstract:
A new density-functional approach to calculate the excitation spectrum of many-electron systems is proposed. It is shown that the full linear density response of the interacting system, which has poles at the exact excitation energies, can rigorously be expressed in terms of the response function of the noninteracting (Kohn-Sham) system and a frequency-dependent exchange-correlation kernel. Using this expression, the poles of the full response function are obtained by systematic improvement upon the poles of the Kohn-Sham response function. Numerical results are presented for atoms.read more
Citations
More filters
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
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
TL;DR: In this paper, time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70, and they provide an efficient approach for treating frequency-dependent response properties and electronic excitation spectra of large molecules.
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.
Journal ArticleDOI
Electronic excitations: density-functional versus many-body Green's-function approaches
TL;DR: In this paper, the authors compare the theoretical and practical aspects of the two approaches and their specific numerical implementations, and present an overview of accomplishments and work in progress, as well as a comparison of both the Green's functions and the TDDFT approaches.
Journal ArticleDOI
First-principles computation of material properties: the ABINIT software project
Xavier Gonze,Jean-Michel Beuken,Razvan Caracas,F Detraux,M Fuchs,Gian-Marco Rignanese,Luc Sindic,Matthieu J. Verstraete,G. Zérah,F. Jollet,Marc Torrent,A Roy,Masayoshi Mikami,Philippe Ghosez,Jean-Yves Raty,D. C. Allan +15 more
TL;DR: ABINITv3.0 is described, in which freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.
References
More filters
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.