We give the first mathematically rigorous justification of the local density approximation in density functional theory. We provide a quantitative estimate on the difference between the grand-canonical Levy–Lieb energy of a given density (the lowest possible energy of all quantum states having this density) and the integral over the uniform electron gas energy of this density. The error involves gradient terms and justifies the use of the local density approximation in the situation where the density is very flat on sufficiently large regions in space
Approximations to the exact density functional for the exchange-correlation energy of a many-electro...
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7 Rome / CNR - Consiglio ...
Abstract: Approximations to the exact density functional for the exchange-correlation energy of a m...
International audienceWe give the first mathematically rigorous justification of the Local Density A...
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within den...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on...
Through the derivation of a bound to the gradient correction for the exchange energy, a new local de...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
For an electron gas in a uniform magnetic field, explicit expressions of the electron density, curre...
We report that the solids with narrow valence bands cannot be described by the local density approxi...
A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted de...
We compare the electron densities and Hartree potentials in the local density and the Hartree-Fock a...
Approximations to the exact density functional for the exchange-correlation energy of a many-electro...
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7 Rome / CNR - Consiglio ...
Abstract: Approximations to the exact density functional for the exchange-correlation energy of a m...
International audienceWe give the first mathematically rigorous justification of the Local Density A...
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within den...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on...
Through the derivation of a bound to the gradient correction for the exchange energy, a new local de...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
For an electron gas in a uniform magnetic field, explicit expressions of the electron density, curre...
We report that the solids with narrow valence bands cannot be described by the local density approxi...
A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted de...
We compare the electron densities and Hartree potentials in the local density and the Hartree-Fock a...
Approximations to the exact density functional for the exchange-correlation energy of a many-electro...
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7 Rome / CNR - Consiglio ...
Abstract: Approximations to the exact density functional for the exchange-correlation energy of a m...