Open AccessComputational technology for the study of atomic-molecular Morse clusters of extremely large dimensions
Author(s) -
Pavel Sorokovikov,
Alexander Gornov,
Anton Anikin
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/734/1/012092
Subject(s) - morse code , dimension (graph theory) , computation , morse potential , minification , function (biology) , carry (investment) , computer science , algorithm , statistical physics , mathematics , physics , mathematical optimization , combinatorics , atomic physics , biology , telecommunications , finance , evolutionary biology , economics
The paper considers the problem of finding low-potential Morse clusters, which reduces to the global minimization of the non-convex potential function. The main difficulty of this class of problems is the astronomical increase in the number of local extremums with increasing dimension. We propose algorithms and computational techniques for the study of Morse clusters. Problems with a small, a medium and a large number of atoms are investigated to check the performance of the developed methods. System computational experiments were performed to search for a global extremum in the Morse model of extremely large dimensions (from 241 to 300 atoms). The authors are not aware of other attempts to carry out system computations for Morse clusters of the specified number of atoms.