Simulating electronic-structure properties of atomic clusters by Ab-initio calculations, and inter-nuclear quantum-statistical effects of molecules from an integration-free path-integral method /Xu Liang.
In this dissertation, we have employed some well-established electronic-structure methods [e.g., density functional theory (DFT) and time-dependent DFT (TD-DFT)] to investigate the potential energy surfaces for 2s 2p excitation of beryllium atomic clusters, attempting to provide direct computational...
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| Format: | Others |
| Language: | English |
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HKBU Institutional Repository
2016
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| Online Access: | https://repository.hkbu.edu.hk/etd_oa/344 https://repository.hkbu.edu.hk/cgi/viewcontent.cgi?article=1344&context=etd_oa |