Through the derivation of a bound to the gradient correction for the exchange energy, a new local density (LD) approximation to the exchange energy density functional and an analogous LD form for the kinetic energy density functional are proposed. Both these gradient-free functionals valid for spherically symmetric electron densities, yield excellent results for exchange and kinetic energies, using Hartree-Fock atomic densities
ABSTRACT m Gradient corrections to the local spin density (LSD) approximation for the exchange-corre...
A new density-functional equation is suggested for the direct calculation of electron density ρ...
A local-density-functional model in momentum space enabling direct calculations of electron momentum...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy...
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They a...
A new simple form for the atomic kinetic energy-density functional (t) is proposed as a sum of the T...
A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted de...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
The challenge of density functional theory is the useful approximation of the exchange - correlatio...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Rigorous lower bounds for all bound-state systems, for the first-gradient corrections to the kinetic...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
ABSTRACT m Gradient corrections to the local spin density (LSD) approximation for the exchange-corre...
A new density-functional equation is suggested for the direct calculation of electron density ρ...
A local-density-functional model in momentum space enabling direct calculations of electron momentum...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
Through a new local density approximation to the kinetic energy density functional introduced by us ...
Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy...
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They a...
A new simple form for the atomic kinetic energy-density functional (t) is proposed as a sum of the T...
A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted de...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
The challenge of density functional theory is the useful approximation of the exchange - correlatio...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Rigorous lower bounds for all bound-state systems, for the first-gradient corrections to the kinetic...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
ABSTRACT m Gradient corrections to the local spin density (LSD) approximation for the exchange-corre...
A new density-functional equation is suggested for the direct calculation of electron density ρ...
A local-density-functional model in momentum space enabling direct calculations of electron momentum...