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.
Allen, R. E.
,
Alldredge, G. P.
and
de Wette, F. W.
(1971).
Studies of Vibrational Surface Modes. I. General Formulation
, Physical Review B, 4:
1648-1648
.
2.
Daw, M. S.
,
Foiles, S. M.
and
Baskes, M. I.
(1993).
The embedded-Atom Theory and Applications
, Material Science Rep., 9:
251-251
.
3.
Durukanoglu, S.
,
Kara, A.
and
Rahman, T. S.
(2004)
Local and excess vibrational free energies of metal stepped surfaces
, Physical Review B, 67:
235405-235405
.
4.
Durukanoglu, S.
,
Rahman, T. S.
(2004).
Structure of Ag(410) and Cu(320)
, Physical Review B, 67:
205406-205406
.
5.
Foiles, S. M.
,
Baskes, M. I.
and
Daw, M. S.
(1986).
Embedded - atom-method functions for the fcc metals Cu, Ag, Au, Pd, Pt, and
their alloys
, Physical Review B, 33:
7983-7983
.
6.
Haydock, R.
,
Heine, V.
and
Kelly, M. J.
(1972).
Electronic Structure Based on the Local Atomic Environment for
Tight-Binding Bands
, Journal of Physics C, 5:
2845-2845
.
7.
Kara, A.
,
Jayanthi, C. S.
,
Wu, S. Y.
and
Ercolessi, F.
(1994).
Local Analysis of the dynamics of the relaxed and reconstructed Au(511)
surface using the real space Green’s function method
, Physical Review Letters, 72:
2223-2223
.
8.
Wu, S. Y.
,
Cocks, J.
and
Jayanthi, C. S.
(1994).
General recursive relation for the calculation of the local
Green’s function in the resolvent-matrix approach
, Physical Review B, 49:
7957-7957
.
9.
Yılıdırm, H.
and
Durukanoglu, S.
(2003).
Atomic Relaxations on Cu(210), ARI
, The Bulletin of the Istanbul Technical University,
53:
53-53
.
10.
Yılıdırm, H.
and
Durukanoglu, S.
(2004).
Structural relaxations of Cu Vicinals
, Surface Science, 557:
190-190
.
