Application of B-splines Basis in Density Functional Theory for Diatomic Molecules
碩士 === 國立清華大學 === 物理學系 === 86 === The B-spline basis is used to calculate for diatomic molecules in DFT. We construct orbital wave functions and density functions by the B-spline. Matrixs constructed by nonrelativistic KS equations and Poisson equations in B-spline are solved as eigenvalue pro...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
1998
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| Online Access: | http://ndltd.ncl.edu.tw/handle/51104598870955799820 |