Atomic DFT

Electronic Spin State

Hf

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

Spin-polarized DFT with scalar relativistic corrections on radial exponential grid

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

Spin-polarized DFT with scalar relativistic corrections on radial exponential grid [Xe] 4f¹⁴ 5d² 6s²

Method	Etotal (eV)		|ΔEtotal| (eV)
	LD1	OPIUM
LDA-PZ	-410055.906011	-409802.787189	253.118822
GGA-PBE	-410307.385518	-410293.669178	13.716340