Density functionals from models of the electronic charge density

Keller, Jaime; Keller, Cristina; Amador, Carlos

doi:10.1007/bfb0018179

Cited by 4 publications

(1 citation statement)

References 7 publications

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“…In order to do it properly, the variation of the energy functional [13] should contain a contribution to the auxiliary potential from the set {cI,,}. The importance of the average value of the angular part of the kinetic energy has been discussed before [7,141, and the proper term to be varied should implicitly include the configuration of the system's state V,, = Cici+T[-V; + li(li + l)/r2]+i/zi~il+i12 -[p1'2(-V2p"2)], (50) indicating that the shell structure is being properly considered. This is one more example of the necessity of imposing some necessary conditions when the density matrix is mapped into the density p (see also Ludeiia and Sierraalta [151).…”

Section: Physical Content and Practical Formulation Of The Basic Theomentioning

confidence: 99%

Density functional theory formalism

Keller

Ludeña

1987

Int. J. Quantum Chem.

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A derivation and formulation of density functional theory, which eliminates the formal and practical inconsistencies and limitations of previous theories and allows its extension to stationary states other than the ground state, is given. The theory presented here can also be stated as a series of three theorems that define a family of its mathematical forms, as far as the physical content of the third theorem can either be implicitly incorporated in the density functional or explicitly in the procedure to find a solution to the equations. Examples of both cases are discussed, including the statement of configuration interaction procedure in density functional form.

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Section: Physical Content and Practical Formulation Of The Basic Theomentioning

confidence: 99%

Density functional theory formalism

Keller

Ludeña

1987

Int. J. Quantum Chem.

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Electron gas models and density functional theory

Gázquez

Density Functional Theory

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A functional for representing the kinetic and exchange energies of the ground state of an N electron atom or ion in terms of its electron density is derived by:(i) considering explicitly the variation of the charge density in an atom, and (2) approximating the pair correlation function for parallel spin electrons by that of a uniform free-electron gas, but including the corrections to the momentum at the Fermi level and the appropriate boundary conditions that result from taking into account that the number of electrons in an atom is finite. The first consideration leads in a natural way to the full Weizsacker correction in the kinetic energy expression, while the second consideration yields the Thomas-Fermi term (kinetic) and the Dirac plus the Fermi-Amaldi terms (exchange) multiplied by different functions of N.The quality of such functional is analyzed usingHartree-Fock densities.

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Density functionals obtained from models of the electron first and second order density matrices

Keller

Amador

Density Functional Theory

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Density functionals from models of the electronic charge density

Cited by 4 publications

References 7 publications

Density functional theory formalism

Density functional theory formalism

Electron gas models and density functional theory

Density functionals obtained from models of the electron first and second order density matrices

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