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Atomic Reference Data for Electronic Structure Calculations, Silicon
Silicon (Key to notation)
14 Si [Ne] 3s2 3p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -288.198397 | -288.222945 | -288.696925 | -288.696551 |
| Ekin = | 287.487740 | 287.518355 | 288.990326 | 288.863348 |
| Ecoul = | 131.767814 | 131.881748 | 131.982541 | 131.967556 |
| Eenuc = | -687.900675 | -688.036467 | -690.205114 | -690.065800 |
| Exc = | -19.553276 | -19.586581 | -19.464678 | -19.461655 |
| 1s | -65.184426 | -65.177684 -65.171496 | -65.257513 | -65.262441 |
| 2s | -5.075056 | -5.069762 -5.062356 | -5.093273 | -5.093723 |
| 2p | -3.514938 | -3.510510 -3.501187 | -3.528149 -3.504432 | -3.512816 |
| 3s | -0.398139 | -0.416774 -0.361598 | -0.399512 | -0.399527 |
| 3p | -0.153293 | -0.170217 -0.120916 | -0.153803 -0.152602 | -0.153009 |
14 Si+ [Ne] 3s2 3p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -287.910519 | -287.918773 | -288.409393 | -288.409021 |
| Ekin = | 287.220374 | 287.230682 | 288.723990 | 288.596667 |
| Ecoul = | 127.166986 | 127.192893 | 127.382490 | 127.367361 |
| Eenuc = | -682.979176 | -683.013304 | -685.285647 | -685.145858 |
| Exc = | -19.318703 | -19.329045 | -19.230226 | -19.227190 |
| 1s | -65.540902 | -65.540452 -65.536489 | -65.613849 | -65.618796 |
| 2s | -5.424457 | -5.424683 -5.419930 | -5.442609 | -5.443069 |
| 2p | -3.864970 | -3.865781 -3.859795 | -3.878128 -3.854374 | -3.862780 |
| 3s | -0.700199 | -0.715210 -0.679848 | -0.701700 | -0.701727 |
| 3p | -0.432114 | -0.446190 -0.412941 | -0.432772 -0.431206 | -0.431746 |
Created October 15, 2015, Updated September 3, 2024