On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges
✍ Scribed by J. M. C. Marques; A. A. C. C. Pais; P. E. Abreu
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 526 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The efficiency of the so‐called big‐bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long‐ ρ = 3) to short‐ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low‐energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long‐ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big‐bang trials. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012