A global optimization perspective on molecular clusters

作者：Marques J M C^*; Pereira F B; Llanio Trujillo J L; Abreu P E; Alberti M; Aguilar A; Pirani F; Bartolomei M

来源：Philosophical Transactions of the Royal Society A-Mathematical Physical and Engineering Sciences, 2017, 375(2092): 20160198.

DOI：10.1098/rsta.2016.0198

• molecular clusters
• structure optimization
• microsolvation
• evolutionary algorithms
• ab initio calculations
• molecular dynamics

Although there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and its knowledge for complex systems requires the use of state-of-the-art techniques, either experimental or theoretical. From the theoretical view point, one needs to establish the interaction potential among the atoms or molecules of the system, which contains all the information regarding the energy landscape, and employ optimization algorithms to discover the relevant stationary points. In particular, global optimization methods are of major importance to search for the low-energy structures of molecular aggregates. We review the application of global optimization techniques to several molecular clusters; some new results are also reported. Emphasis is given to evolutionary algorithms and their application in the study of the microsolvation of alkali-metal and Ca2+ ions with various types of solvents.
This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.

• 出版日期2017-4-28