Hierarchical approach to study water cluster in first-principles calculations
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...
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| Format: | Theses and Dissertations |
| Language: | English |
| Published: |
2010
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| Online Access: | https://hdl.handle.net/10356/42531 |
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| Institution: | Nanyang Technological University |
| Language: | English |