Difference between revisions of "Atomic DFT"
From William Parker Wiki
(→Hf: Added reference configuration) |
(Reformatted M, added S relationship) |
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''Z'' = 72, Experimental ground-state configuration [Xe] 4''f''<sup>14</sup> 5''d''<sup>2</sup> 6''s''<sup>2</sup>, term symbol <sup>3</sup>F<sub>2</sub> ([https://physics.nist.gov/PhysRefData/Handbook/Tables/hafniumtable1.htm Ref: NIST]) | ''Z'' = 72, Experimental ground-state configuration [Xe] 4''f''<sup>14</sup> 5''d''<sup>2</sup> 6''s''<sup>2</sup>, term symbol <sup>3</sup>F<sub>2</sub> ([https://physics.nist.gov/PhysRefData/Handbook/Tables/hafniumtable1.htm Ref: NIST]) | ||
{|border="1" | {|border="1" | ||
| + | |+ Spin-polarized DFT with scalar relativistic corrections on radial exponential grid | ||
| + | |- | ||
! rowspan="2" | Method | ! rowspan="2" | Method | ||
! colspan="4" | ''E''<sub>total</sub> (eV) | ! colspan="4" | ''E''<sub>total</sub> (eV) | ||
| − | ! colspan="4" | | + | ! colspan="4" | M (μ<sub>B</sub>) |
|- | |- | ||
| 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | ||
| Line 36: | Line 38: | ||
| 2.00 | | 2.00 | ||
| 2.00 | | 2.00 | ||
| + | |} | ||
| + | |||
| + | M = 2 S | ||
| + | |||
| + | |||
| + | ====LD1-OPIUM Comparison==== | ||
| + | {|border="1" | ||
| + | |+ Spin-polarized DFT with scalar relativistic corrections on radial exponential grid [Xe] 4''f''<sup>14</sup> 5''d''<sup>2</sup> 6''s''<sup>2</sup> | ||
| + | |- | ||
| + | ! rowspan="2" | Method | ||
| + | ! colspan="2" | ''E''<sub>total</sub> (eV) | ||
| + | ! rowspan="2" | |Δ''E''<sub>total</sub>| (eV) | ||
| + | |- | ||
| + | | LD1 | ||
| + | | OPIUM | ||
| + | |- | ||
| + | | LDA-PZ | ||
| + | | -410055.906011 | ||
| + | | -409802.787189 | ||
| + | | 253.118822 | ||
| + | |- | ||
| + | | GGA-PBE | ||
| + | | -410307.385518 | ||
| + | | -410293.669178 | ||
| + | | 13.716340 | ||
|} | |} | ||
Latest revision as of 14:20, 11 September 2020
Electronic Spin State
Hf
Z = 72, Experimental ground-state configuration [Xe] 4f14 5d2 6s2, term symbol 3F2 (Ref: NIST)
| Method | Etotal (eV) | M (μB) | ||||||
|---|---|---|---|---|---|---|---|---|
| 5d4 6s0 6p0 | 5d3 6s1 6p0 | 5d2 6s2 6p0 | 5d0 6s2 6p2 | 5d4 6s0 6p0 | 5d3 6s1 6p0 | 5d2 6s2 6p0 | 5d0 6s2 6p2 | |
| LDA-PZ | -410051.622546 | -410054.531709 | -410055.906011 | -410050.073558 | 4.00 | 4.00 | 2.00 | 2.00 |
| GGA-PBE | -410303.310129 | -410306.174294 | -410307.385518 | -410303.310129 | 4.00 | 4.00 | 2.00 | 2.00 |
M = 2 S
LD1-OPIUM Comparison
| Method | Etotal (eV) | |ΔEtotal| (eV) | |
|---|---|---|---|
| LD1 | OPIUM | ||
| LDA-PZ | -410055.906011 | -409802.787189 | 253.118822 |
| GGA-PBE | -410307.385518 | -410293.669178 | 13.716340 |
