Density functional theory on phase space
نویسندگان
چکیده
منابع مشابه
Phase-space approach to dynamical density functional theory.
The authors consider a system of interacting particles subjected to Langevin inertial dynamics and derive the governing time-dependent equation for the one-body density. They show that, after suitable truncations of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy, and a multiple time scale analysis, they obtain a self-consistent equation involving only the one-body density. This study extends...
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Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approxima...
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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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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: International Journal of Quantum Chemistry
سال: 2011
ISSN: 0020-7608
DOI: 10.1002/qua.23101