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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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Book
A Chemist's Guide to Density Functional Theory
Wolfram Koch,Max C. Holthausen +1 more
TL;DR: A Chemist's Guide to Density Functional Theory should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems.
Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
Journal ArticleDOI
Time-Dependent Density Functional Theory
TL;DR: An overview of TDDFT from its theoretical foundations to several applications both in the linear and in the nonlinear regime is given.
Journal ArticleDOI
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
Mel Levy,John P. Perdew +1 more
TL;DR: It is impossible to partition the exact Hohenberg-Kohn functional into a piece that scales as ${\ensuremath{\gamma}}^{2}$ and a piece which scales as £1, even if complete freedom with the partitioning is allowed, because there are universal scaling inequalities.
References
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Journal ArticleDOI
Formal Theory of an Inhomogeneous Electron Gas
TL;DR: In this article, a formal theory for deriving the form of the universal functional of the ground state of an interacting electron gas in an external potential is developed, based on the use of a nonlinear response theory.
Journal ArticleDOI
Formal Theory of an Inhomogeneous Electron Gas and the Application to Problems of Metal Surfaces
TL;DR: In this article, a nonlinear response theory is used to derive a universal functional of the electron density n(r), G{n(r) independent of an external potential.