An improved version of the Green's function molecular dynamics method

Published: 01-02-2011| Version 1 | DOI: 10.17632/fyc4w6f2wr.1
LT Kong,
Colin Denniston,
Martin Muser


Abstract This work presents an improved version of the Green's function molecular dynamics method (Kong et al., 2009; Campañá and Müser, 2004 [1,2]), which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only atoms near the surface. In the previous implementation, the effective elastic coefficients measured at the Γ-point were altered to reduce finite size effects: their eigenvalues corresponding to the acoustic modes were... Title of program: FixGFC/FixGFMD v1.12 Catalogue Id: AECW_v1_1 Nature of problem Green's function molecular dynamics (GFMD) is a coarse-graining method that enables one to investigate the full elastic response of an interface between a semi-infinite solid and a contact while taking only the surface atoms in the solid into consideration. The effect of long-range elastic deformations on the surface atoms from the semi-infinite solid is replaced by effective elastic interactions, thus reducing the problem from three dimensions to two dimensions without compromising the physical ... Versions of this program held in the CPC repository in Mendeley Data AECW_v1_0; FixGFC/FixGFMD; 10.1016/j.cpc.2008.12.035 AECW_v1_1; FixGFC/FixGFMD v1.12; 10.1016/j.cpc.2010.10.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)