Abstract
The knowledge of degree of completeness of energy landscape search by stochastic algorithms is often lacking. A graph theory based method is used to investigate the completeness of search performed by Monte Carlo Temperature Basin Paving (MCTBP) algorithm for (H2O)n, (n =6, 7, and 20). In the second part of the work, a combination of MCTBP and graph theory was used to devise a new algorithm for finding low energy structures of (H2O)n, (n =21-25), where input structures for (H2O)n comes from the graphs of (H2O)n−1. The new algorithm can be a complementary tool to the MCTBP method. The completeness of search of the energy landscape of water clusters has been investigated by a combination of graph theory and Monte Carlo approach. It was found that the combined technique gives more insight to the low energy structures than Monte Carlo based method.
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