Hierarchical approach to study water cluster in first-principles calculations

• Main Author: Nguyen, Quoc Chinh
• Other Authors: Kuo Jer-Lai
• Format: Theses and Dissertations
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Materials::Nanostructured materials
• Online Access: https://hdl.handle.net/10356/42531
• Institution: Nanyang Technological University

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...