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
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Book ChapterDOI
Aspects of Density Functional Approach to Many-Electron Systems
TL;DR: In this article, the theoretical foundations of density functional formalism for many-electron systems are discussed and the time-dependent systems characterised by scalar as well as vector potentials are shown to be amenable to a density description using charge and current densities as basic variables.
Journal ArticleDOI
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
Lionel Lacombe,Neepa T. Maitra +1 more
Book ChapterDOI
Effective potential of a single excited state along the adiabatic path
TL;DR: In this paper, a recently proposed theory for a single excited state based on Kato's theorem and the concept of adiabatic connection is reviewed and a method constructing the effective potential along the path is presented.
Book ChapterDOI
Relation Between Dirac and Canonical Density Matrices, with Applications to Imperfections in Metals
Norman H. March,A. M. Murray +1 more
TL;DR: In this article, it was shown that the canonical density matrix in a single-particle framework may be related directly to the generalized canonical density matrices, containing the Fermi-Dirac function, and to the Dirac density matrix.
Journal ArticleDOI
Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory
TL;DR: In this article, the combination of a recently proposed linear interpolation method (LIM) with the extrapolation scheme of Savin [J. Chem. Rev. 140, 18A509 (2014)] is presented in this work.
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.