An high performance Fortran implementation of a Tight-Binding Molecular Dynamics simulation

2019-12-06T07:41:22Z (GMT) by B. Di Martino M. Celino V. Rosato
Abstract Molecular Dynamics simulations in the Tight-Binding approach allow the study of the ionic and electronic structures of semiconductors. The Tight-Binding codes are characterized by inhomogeneous data distribution and require the repeated diagonalization of a large sparse matrix to compute the whole body of its eigenvalues and eigenvectors. We describe the porting of this code on a parallel computer: we show the parallelization strategy for both the Molecular Dynamics part of the code and for t... Title of program: mdprs Catalogue Id: ADKP_v1_0 Nature of problem The parallel code simulates, using the Tight-Binding Molecular Dynamics technique, the atomistic evolution of semiconductor materials in several thermodynamic environments. Versions of this program held in the CPC repository in Mendeley Data ADKP_v1_0; mdprs; 10.1016/S0010-4655(99)00251-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)