TiO2
TiO2 is trigonal omega-like structured and crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of three TiO2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 1,800 | 7.01×10^9 |
Phasecraft | 2,614 | 54,697 |
Applications | Batteries Catalysis Hydrogen Photovoltaics | |
Material info
- Name
- TiO2
- Materials Project ID
- mvc-11600
- Number of atoms
- 3
- Spacegroup
- R-3m
Density Functional Theory
- Kohn-Sham electrons
- 32
- Kohn-Sham electrons occupied
- 12
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 54,697
- Number of interactions
- 455,293
- Number of modes
- 2,550
- Number of qubits
- 2,614
- Number of two-qubit gates
- 3,317,222
Encoding
- Number of groups
- 75
- Modes per group
- 34
- Translatable
- 6,725
- Non-translatable
- 9,352
- Tiled translatable
- 243,135
- Tiled nontranslatable
- 212,158
- System dimensions
- [5, 5, 3]
Wannier Functions
- Final spread
- 4.941×10^-1
- Final variance
- 4.415×10^-2
- Number of iterations
- 7,346
- Number of Wannier functions
- 17
- Spread difference
- 9.951×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 218,883
- Number of nontranslatable terms
- 9,352
- Number of translatable terms
- 6,725
- Number of tiled translatable terms
- 243,135
- Number of tiled nontranslatable terms
- 212,158
Hamiltonian
- Baseline circuit depth
- 7.01×10^9
- Baseline number of bands
- 12
- Baseline number of qubits
- 1,800
- Coulumb number of cluster sites
- 23
- Coulomb neighbor order
- 10
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 19
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 52,964
- Number of hopping terms
- 5,086
- Number of Majorana terms
- 18,925
- Number of Wannier tight binding
- 17
- Tau Coulomb terms consistent
- 8.827×10^-2
- Tau hop matrix consistent
- 1.263×10^-3
- Threshold Coulomb terms
- 6.857×10^-1
- Threshold hop matrix
- 0.017924
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 9
