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huangshp金蟲 (小有名氣)
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[求助]
Questions about Relativistic effects in VASP
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In the paper (Ab-Initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond, J Comput Chem 29: 2044–2078, 2008), it states “In the standard mode, VASP performs a fully relativistic calculation for the core-electrons and treats valence electrons in a scalar relativistic approximation.” I am not clear how VASP includes full relativistic effects for core-electrons. what relativistic calculation is VASP performing for the core? Does it use the relativistic K-S equations when solving for the core electrons? Is the scalar relativitic approximation treated for valence electrons via PAW potentil? What approximation is this (e.g. ZORA, IORA, DKn, IOTC, etc.)? |
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huangshp
金蟲 (小有名氣)
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2樓2013-11-20 00:05:26
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