منابع مشابه
Partition density functional theory
Kohn-Sham density functional theory (KS-DFT)[1, 2] is an efficient and usefully accurate electronic structure method, because it replaces the interacting Schrödinger equation with a set of single-particle orbital equations. Calculations with several hundred atoms are now routine, but there is always interest in much larger systems. Many such systems are treated by a lower-level method, such as ...
متن کاملDensity Functional Partition Theory with Fractional Occupations.
Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures ...
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: Physical Review A
سال: 2010
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.82.024501