A combination of Monte Carlo Temperature Basin Paving and Graph theory: Water cluster low energy structures and completeness of search

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. [Figure not available: see fulltext.]