Difference between revisions of "Atomic DFT"

Latest revision as of 14:20, 11 September 2020

Z = 72, Experimental ground-state configuration [Xe] 4f¹⁴ 5d² 6s², term symbol ³F₂ (Ref: NIST)

M = 2 S

@@ Line 2: / Line 2: @@
 ===Hf===
-''Z'' = 72
+''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"
+|+ Spin-polarized DFT with scalar relativistic corrections on radial exponential grid
+|-
 ! rowspan="2" | Method
 ! colspan="4" | ''E''<sub>total</sub> (eV)
-! colspan="4" | ''M'' (&mu;<sub>B</sub>)
+! colspan="4" | M (&mu;<sub>B</sub>)
 |-
 | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup>
@@ Line 36: / Line 38: @@
 | 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" | |&Delta;''E''<sub>total</sub>| (eV)
+|-
+| LD1
+| OPIUM
+|-
+| LDA-PZ
+| -410055.906011
+| -409802.787189
+| 253.118822
+|-
+| GGA-PBE
+| -410307.385518
+| -410293.669178
+| 13.716340
 |}