Density Functional Theory versus the Hartree–Fock Method: Comparative Assessment
نویسندگان
چکیده
منابع مشابه
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...
متن کامل2 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...
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Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
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The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...
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ژورنال
عنوان ژورنال: Physica Scripta
سال: 2003
ISSN: 0031-8949,1402-4896
DOI: 10.1238/physica.regular.068ac0133