Ab initio global optimization of the structures of Si{sub n}H, n=4-10, using parallel genetic algorithms
- Center for High Performance Computing, University of Utah, 155 South 1452 East Rm 405, Salt Lake City, UT 84112-0190 (United States)
- Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires (Argentina)
The results of ab initio global optimizations of the structures of Si{sub n}H, n=4-10, atomic clusters using a parallel genetic algorithm are presented. Driving the global search with the parallel implementation of the genetic algorithm are presented and using the density functional theory as implemented in the Carr-Parinello molecular dynamics code to calculate atomic cluster energies and perform the local optimization of their structures, we have been able to demonstrate that it is possible to perform global optimizations of the structure of atomic clusters using ab initio methods. The results show that this approach is able to find many structures that were not previously reported in the literature. Moreover, in most cases the new structures have considerable lower energies than those previously known. The results clearly demonstrate that these calculations are now possible and in spite of their larger computational demands provide more reliable results.
- OSTI ID:
- 20786529
- Journal Information:
- Physical Review. A, Vol. 72, Issue 5; Other Information: DOI: 10.1103/PhysRevA.72.053205; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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