Journal ArticleDOI
The energy density functional formalism for excited states
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In this paper, it was shown that the density of an eigenstate and its density can be used as the basic variable for calculating the properties of excited states and an extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed.Abstract:
It is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory (1964-5) for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's 'transition-state' theory (1974).read more
Citations
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Journal ArticleDOI
CASSCF version of density functional theory
TL;DR: An ab initio complete active space self-consistent field (CASSCF) version of the density functional theory (DFT) approach, based on the partially interacting reference system, is presented in this article.
Journal ArticleDOI
Local‐scaling density‐functional theory for excited states
TL;DR: In this paper, a local scaling density-functional method was proposed to determine the ground-state electron density directly and variationally through the generation of a parent wave function of a given density.
Journal ArticleDOI
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer
TL;DR: Deur et al. as mentioned in this paper derived analytical density-functional approximations (DFAs) for various density and correlation regimes by means of a Legendre-Fenchel transform formalism.
Journal ArticleDOI
Recent Development of Multireference Density Functional Theory
Shusuke Yamanaka,Kazuto Nakata,Toshikazu Takada,Koichi Kusakabe,Jesus M. Ugalde,Kizashi Yamaguchi +5 more
TL;DR: In this article, a recently developed ab initio multireference (MR)-density functional theory (DFT) approach based on the partially interacting reference systems is presented, instead of Kohn-Sham equations.
DissertationDOI
Self-consistent GW approach for the unified description of ground and excited states of finite systems
TL;DR: In this article, a self-consistent GW (sc-GW) approach is proposed to describe the ground state at dissociation in an all-electron numeric atom-centered orbital framework.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
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
P. C. Hohenberg,Walter Kohn +1 more
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
A local exchange-correlation potential for the spin polarized case: I
U von Barth,L Hedin +1 more
TL;DR: In this article, a spin dependent one-electron potential pertinent to ground state properties is obtained from calculations of the total energy per electron made with a 'bubble' (or random phase) type of dielectric function.
Journal ArticleDOI
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
TL;DR: The spin-density-functional (SDF) formalism has been used for the interpretation of approximate versions of the theory, in particular the local-spin-density (LSD) approximation, which is formally valid only in the limit of slow and weak spatial variation in the density as discussed by the authors.