| Element | Configuration | Total Energy |
|---|---|---|
| Li | \(1s^2 2s^1\) | -7.334610 |
Kinetic Energy
| Kohn-Sham | Thomas-Fermi | von Weizsacker |
|---|---|---|
| 7.237015 | - | 6.995958 |
Eigenvalues
| \(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
|---|---|---|---|
| 2.0 | \(1\) | \(0\) | -1.87821594 |
| 1.0 | \(2\) | \(0\) | -0.10560011 |
| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^1\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 7.43272694500000 | 7.43272694500000 |
| TsKS | 7.43272774071299 | 7.43272774071299 |
| TF | 6.70062561946294 | 6.67943887817838 |
| W | 7.23986504992922 | 7.19482925354316 |
| GEA2 | 7.50505506945507 | 7.47886435079429 |
| GEA4 | 7.70452168998316 | 7.66227279649207 |
| TFW | 13.9404906693921 | 13.8742681317215 |
| TF5W | 8.14859862944879 | 8.11840472888702 |
| P82 | 7.15707213858195 | 7.13497333073443 |
| DK87 | 7.44962565594340 | 7.37837394062040 |
| LLP | 7.46171663205409 | 7.44033307072319 |
| OL1 | 7.57788469181059 | 7.55160619387053 |
| OL2 | 7.55387206778450 | 7.52753749199112 |
| P92 | 7.50665196261737 | 7.48045122141430 |
| T92 | 7.50459368560504 | 7.48358439350100 |
| LC94 | 7.48607641479205 | 7.46458764887439 |
| LP97 | 7.61774071988897 | 7.59365414783274 |
| VJKS00 | 7.00266288702088 | 7.01173853424174 |
| E00 | 7.72266962437900 | 7.66560204589854 |
| TW02 | 7.47045199082588 | 7.44991472602409 |
| PBE2 | 13.3506393140332 | 13.3346985037194 |
| PBE4 | 10.2907841181812 | 10.2658143729833 |
| MGGA | 7.65150505125925 | 7.63959977571634 |
| GDS08 | 8.21529564394226 | 8.02573416283522 |
| RDA | 7.63916173882954 | 7.60070197876028 |
| APBEK | 7.48125537069593 | 7.46067802551774 |
| revAPBEK | 7.54553269237359 | 7.52524742745212 |
| VT84F | 13.2192917948905 | 13.1514580765545 |
| L04 | 7.64471056911068 | 7.62530211169353 |
| L06 | 7.65366164923794 | 7.63580393574585 |
| revMGGA | 8.61234263470876 | 8.59693613608467 |
| revMGGAloc | 7.97835104800960 | 7.97459907042037 |
| TFLreg | 7.72338875309023 | 7.70260320755574 |
| LGAPGE | 7.69799722965393 | 7.66418662145339 |
| LGAP | 7.53169910247608 | 7.51221105553619 |
| MVT84F | 7.78783976740797 | 7.72309052633040 |
Disclaimer:
To the best of our knowledge, the information contained herein is accurate and reliable as of the date of publication; however, we do not assume any liability whatsoever for the accuracy and completeness of the above information.