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Molecular Interaction of Hydrogen under Pressure by Theory

William Yim Wai Leung (IHPC, A*STAR)
Wed, 10/10/2012 - 12:00pm to 1:00pm
S13-M01-11 (Physics Conference Room)
Event Type: 


Hydrogen under high pressure received much attention recently because of its role in superconductivity and energy storage. Novel phenomena were discovered by various high pressure experimental methods, e.g. H2 vibron softening induced by SiH4...H2 interaction. To help understand the interaction mechanisms in the compressed solid, quantum mechanical calculations were used to investigate the electronic, optical and thermodynamic properties. For this purpose, density functional theory (DFT) calculations were widely used. However, DFT should be used with great care especially when strong electron correlation and non-local interaction are important. In this talk, I will report our recent advance on understanding the H2 vibron softening mechanism in SiH4...H2 at low pressure regime, electronic band structures of compressed AlH3 and the thermodynamics of dense hydrogen. The challenges of theoretical prediction in compressed materials will also be discussed.

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