Tight-binding molecular dynamics simulations
نویسنده
چکیده
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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تاریخ انتشار 1998