Tight-binding Hamiltonian from first-principles calculations
نویسندگان
چکیده
منابع مشابه
Tight-binding Hamiltonian from first-principles calculations
The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...
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Luis A. Agapito,1,2 Sohrab Ismail-Beigi,3 Stefano Curtarolo,4,5 Marco Fornari,4,6 and Marco Buongiorno Nardelli2,4,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, University of North Texas, Denton, Texas 76203, USA 3Department of Applied Physics and Center for Research on Interface Structures and Phenomena...
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ژورنال
عنوان ژورنال: Scientific Modeling and Simulation SMNS
سال: 2008
ISSN: 1874-8554,1874-8562
DOI: 10.1007/s10820-008-9108-y