Large-scale electronic-structure calculations for nanomaterials in density functional theory
نویسندگان
چکیده
منابع مشابه
Large-Scale Electronic Structure Calculations with Real-Space grid Density-Functional Theory code
First-principles quantum-mechanical electronic structure calculations based on the density-functional theory (DFT) is an important ingredient of material sciences. The system sizes handled in usual DFT calculations are limited within a thousand of atoms due to the computational complexity of fully quantummechanical approaches. Real-space DFT (RSDFT) code, which has been developed in our group, ...
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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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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,...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2011
ISSN: 1742-6596
DOI: 10.1088/1742-6596/302/1/012030