NiO2
NiO2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NiO2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 A. O2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 1,800 | 7.01×10^9 |
Phasecraft | 2,614 | 18,356 |
Applications | Batteries Catalysis Microelectronics | |
Material info
- Name
- NiO2
- Materials Project ID
- mp-35925
- Number of atoms
- 3
- Spacegroup
- R-3m
Density Functional Theory
- Kohn-Sham electrons
- 35
- Kohn-Sham electrons occupied
- 15
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 18,356
- Number of interactions
- 410,025
- Number of modes
- 2,550
- Number of qubits
- 2,614
- Number of two-qubit gates
- 701,803
Encoding
- Number of groups
- 75
- Modes per group
- 34
- Translatable
- 6,291
- Non-translatable
- 7,828
- Tiled translatable
- 233,745
- Tiled nontranslatable
- 176,280
- System dimensions
- [5, 5, 3]
Wannier Functions
- Final spread
- 3.597×10^-1
- Final variance
- 1.446×10^-1
- Number of iterations
- 4,471
- Number of Wannier functions
- 17
- Spread difference
- 9.67×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 182,571
- Number of nontranslatable terms
- 7,828
- Number of translatable terms
- 6,291
- Number of tiled translatable terms
- 233,745
- Number of tiled nontranslatable terms
- 176,280
Hamiltonian
- Baseline circuit depth
- 7.01×10^9
- Baseline number of bands
- 12
- Baseline number of qubits
- 1,800
- Coulumb number of cluster sites
- 25
- Coulomb neighbor order
- 7
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 13
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 50,644
- Number of hopping terms
- 2,798
- Number of Majorana terms
- 16,029
- Number of Wannier tight binding
- 17
- Tau Coulomb terms consistent
- 6.972×10^-2
- Tau hop matrix consistent
- 1.115×10^-3
- Threshold Coulomb terms
- 7.325×10^-1
- Threshold hop matrix
- 0.037365
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 4
