A parallel implementation: Real space Green's function technique

Onat B., Durukanoglu S., Dag H.

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, vol.21, no.1, pp.66-74, 2007 (SCI-Expanded) identifier identifier


We develop an MPI-based parallel algorithm to implement the real space Green's function technique for calculating the vibrational density of states corresponding to a solid. The Hamiltonian describing the interactions between the atoms within the system is obtained from the embedded atom method. The parallel implementation speeds up calculation by an order of magnitude. The parallel implementation details and results are presented in this paper.