MULTIFACTORIAL GLOBAL SEARCH ALGORITHM IN THE PROBLEM OF OPTIMIZING A REACTIVE FORCE FIELD

作者：Stepanova M M^*; Shefov K S^*; Slavyanov S Yu^*

来源：Theoretical and Mathematical Physics, 2016, 187(1): 603-617.

DOI：10.1134/S0040577916040139

• molecular dynamics
• interaction potential
• chemically reactive system
• reactive force field
• parameter optimization
• global extremum search

We present a new multifactorial global search algorithm (MGSA) and check the operability of the algorithm on the Michalewicz and Rastrigin functions. We discuss the choice of an objective function and additional search criteria in the context of the problem of reactive force field (ReaxFF) optimization and study the ranking of the ReaxFF parameters together with their impact on the objective function.

• 出版日期2016-4