Tight-binding molecular-dynamics study of liquid Si
نویسندگان
چکیده
منابع مشابه
A tight - binding molecular dynamics study of Ni Si binary m n clusters
A transferable tight-binding parametrization of the Ni–Si interactions, from small binary Ni Si clusters to bulk NiSi , m n 2 Ž . is presented within a minimal parameter basis. The data base for fitting the parameters is obtained from i ab initio results for the NiSi dimer obtained using the density functional method and the single, double and triple coupled clusters method, Ž . and ii band str...
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We present the tight-binding molecular dynamics (TBMD) scheme and describe its numerical implementation in a serial FORTRAN-77 code. We discuss how to organize a typical simulation and to control the I/O. An analysis of the computational workload is also presented and discussed. Ó 1998 Elsevier Science B.V. All rights reserved.
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1992
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.45.12227