A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals
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چکیده
منابع مشابه
A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it i...
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Xinjie Wang,1 Jonathan R. Yates,2,3 Ivo Souza,2,3 and David Vanderbilt1 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA 2Department of Physics, University of California, Berkeley, California 94720, USA 3Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA Received 10 August 2006; published 21 November...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1998
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(98)00028-1