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

作者：Shrivastava Rajan; Rakshit Avijit; Shanker Sudhanshu; Vig Lovekesh; Bandyopadhyay Pradipta^*

来源：Journal of Chemical Sciences, 2016, 128(9): 1507-1516.

DOI：10.1007/s12039-016-1135-8

• Monte Carlo sampling
• water cluster
• graph theory

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.

• 出版日期2016-9