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Title: Hierarchical approach to study water cluster in first-principles calculations.
Authors: Nguyen, Quoc Chinh.
Keywords: DRNTU::Engineering::Materials::Nanostructured materials
Issue Date: 2010
Source: Nguyen, Q. C. (2010). Hierarchical approach to study water cluster in first-principles calculations. Doctoral thesis, Nanyang Technological University, Singapore.
Abstract: First-principles calculation plays a central role in computational physics and chemistry in studying the properties of molecular systems. Nevertheless, its high computational cost limits the capability to carry out first-principles calculations for exploring the potential energy surface of molecular systems. In this work, a hierarchical method has been proposed to handle this issue in which we combine the semi-empirical methods and first-principles calculation in order to reduce the computational demand. The proposed hierarchical method has been applied to study water clusters. The microscopic structures and properties of water clusters have attracted interest of theoreticians because they are extremely difficult to be revealed in experiments. In our studies, the potential energy landscape of protonated (\pW{\emph{n}}), deprotonated (\depW{\emph{n}}) and neutral (\W{\emph{n}}) water clusters were thoroughly explored at quantum chemistry level. The distinct configurational isomers of different kinds of water clusters were uncovered and archived systematically by using a so-called archival memetic algorithm. The optimized geometries and relative stabilities of each system were analyzed afterward.
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