Nonempirical Double-Hybrid Density Functionals: The DFA0-2 Series Functionals
碩士 === 國立臺灣大學 === 物理研究所 === 100 === We provide a new hybrid scheme for the double-hybrid (DH) density functional and construct a series of DH functionals without any empirical parameters, collectedly denoted as DFA0-2s (including LDA0-2, PW910-2, PBE0-2, APBE0-2, TPSS0-2, and BLYP0-2). Based on phys...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
2012
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| Online Access: | http://ndltd.ncl.edu.tw/handle/10717122640491981071 |