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Ab initio Monte Carlo simulated annealing method

โœ Scribed by Vijaya Keshari; Yasuyuki Ishikawa

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
577 KB
Volume
218
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The major difficulty in computer simulations of metal and semiconductor clusters is the description of the many-body interactions. The pair-wise approximation commonly used to describe the system does not work well for covalent and metallic systems where many-body interactions play a crucial role. We present an ab initio Monte Carlo simulated annealing algorithm that describes the many-body interactions in metal and semiconductor clusters in terms of an ab initio correlated method at the level of second-order Meller-Plesset perturbation theory. We apply the method to the mixed lithium-hydrogen cluster, Li5H, as a test case for small clusters.

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