Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach
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چکیده
منابع مشابه
Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
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G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet and C.A. Marianetti Department of Physics and Astronomy and Center for Condensed Matter Theory, Rutgers University, Piscataway, NJ 08854–8019 Department of Physics, University of California, Davis, CA 95616 Bogoliubov Laboratory for Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russia Jozef Stefan Ins...
متن کاملElectronic Structure: Density Functional Theory
Density functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of materials properties from the fundamental laws of quantum mechanics. Traditional electronic structure methods attempt to find approximate solutions to the Schrödinger equation of N interacting electrons moving in an external,...
متن کاملelectronic properties of hydrogen adsorption on the silicon- substituted c20 fullerenes: a density functional theory calculations
the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2013
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.88.165122