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
An approximation to the ensemble Kohn-Sham exchange potential for excited states of atoms
F. Tasnádi,Á. Nagy +1 more
TL;DR: In this article, an approximation to the Kohn-Sham exchange potential in the Gross-Oliveira-Kohn theory of ensemble of states is proposed for excited states of atoms, making use of a coupled self-consistent fitting procedure to the parameters of an approximate potential generated from a nonlocal potential coming from the Becke exchange energy density, the Xα(vXα) and the so-called short-ranged response potential.
Journal ArticleDOI
A self-consistent field formulation of excited state mean field theory.
TL;DR: It is shown that, as in Hartree-Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one- electron equation in which electron-electron repulsion is accounted for through mean field operators.
Book ChapterDOI
Chapter 13 Chemical reactivity dynamics in ground and excited electronic states
P.K. Chattaraj,U. Sarkar +1 more
TL;DR: In this paper, quantum fluid density functional theory (DFT) is employed to study a chemical reaction mimicking as a collision process between an ion and an atom in its ground and excited electronic states as well as the interaction of the atom with an external laser field.
Journal ArticleDOI
Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional
Posted Content
Foundation of one-particle reduced density matrix functional theory for excited states
TL;DR: In this paper, a generalization of the Ritz variational principle to ensemble states with fixed weights was proposed, which leads to a universal functional of the one-particle reduced density matrix.
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.