منابع مشابه
3 Relativistic Density Functional Theory
In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the contents of the papers cited. In my lectures I wil...
متن کاملElectron density fitting for the Coulomb problem in relativistic density-functional theory.
A density fitting approach for the Coulomb matrix representation within the four-component formulation of relativistic density-functional theory is presented. Our implementation, which uses G-spinor basis sets, shares all the advantages of those found in nonrelativistic quantum chemistry. We show that very accurate Coulomb energies may be obtained using a modest number of scalar auxiliary basis...
متن کاملInvestigation of Nickle nanoclusters properties by density functional theory
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...
متن کاملA Density Functional Theory Study of Boron Nitride Nano-Ribbons
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 ...
متن کاملFrom Density Functional Theory to Density Matrix Functional Theory
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: Journal of Computer Chemistry, Japan
سال: 2014
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2013-0013