Exact Kohn-Sham versus Hartree-Fock in momentum space: Examples of two-fermion systems.

Density Matrix Expansion for Low-Momentum Interactions

A first step toward a universal nuclear energy density functional based on lowmomentum interactions is taken using the density matrix expansion (DME) of Negele and Vautherin. The DME is adapted for non-local momentum-space potentials and generalized to include local three-body interactions. Different prescriptions for the three-body DME are compared. Exploratory results are given at the Hartree...

Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory

ec 2 00 3 Density functional theory versus the Hartree Fock method : comparative assessment

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without inc...

Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals.

We developed a program code of configuration interaction singles (CIS) based on a numerical grid method. We used Kohn-Sham (KS) as well as Hartree-Fock (HF) orbitals as a reference configuration and Lagrange-sinc functions as a basis set. Our calculations show that KS-CIS is more cost-effective and more accurate than HF-CIS. The former is due to the fact that the non-local HF exchange potential...

2 00 2 Density functional theory versus the Hartree Fock method : comparative assessment

We compare two different approaches to investigations of many-electron systems. The first one is the Hartree-Fock (HF) method and the second one is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of HF method is presented. We discuss a way to realize the HF method within the Kohn-Sham (KS) theory and show that it is impossible without including a speci...