Table 1 The energy differences between the FM and AFII state (EFM − EAFII in meV/formula unit) for NiO from different methodologies.

From: Ab initio quantum simulation of strongly correlated materials with quantum embedding

Method

Solver

k-mesh

Extrap.

  

23

33

43

TDL

HF

 

40.7

24.0

22.9

19.3

o-DMET

Full cell CCSD

−23.4

49.6

46.1

35.5

 

CCSD/CCSD/CCSD

95.8

33.6

30.3

20.4

 

FCI/FCI/CCSD

97.5

34.6

31.4

22.0

 

QC/QC/CCSD

87.9

33.4

31.2

24.3

 

QC/QC/HF

54.5

33.3

31.3

25.3

 

CCSD/CCSD

95.1

33.6

30.4

20.5

sc-DMET

Full cell CCSD

95.4

51.9

57.4

73.8

 

CCSD/CCSD/CCSD

109.0

43.0

43.3

44.4

 

FCI/FCI/CCSD

111.7

45.6

52.8

74.2

 

QC/QC/CCSD

94.3

25.4

26.7

30.5

 

QC/QC/HF

57.7

34.8

36.9

43.0

 

CCSD/CCSD

153.9

87.3

87.3

87.5

k-CCSD

 

141.3

   

Method

Literature

HF

22.895

DFT

89.964, 100.895, 103.760,104.096, 111.164, 145.895

SIC

66.461, 81.261, 106.458, 116.058

Experiment

105.8497, 112.298

  1. Both one-shot (o-DMET) and self-consistent DMET (sc-DMET) are presented. For rows labeled with full cell CCSD, the whole unit cell is treated as the fragment while the others are calculated with multifragment partition. The FM-AFII energy gaps were extrapolated to the TDL using33 and 43k-point, which has been reported to give good agreement with experimental measurements, as demonstrated by ref. 94. The calculated and experimental values from the literature are also given.
Back to article page