CaCuO2
CaCuO2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Ca(1)–O(1) bond lengths are 2.49 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)–O(1) bond lengths are 1.92 Å. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0–66°.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 702 | 3.993×10^8 |
Phasecraft | 1,152 | 13,620 |
Applications | Batteries Experimental instrument Microelectronics | |
Material info
- Name
- CaCuO2
- Materials Project ID
- mp-4826
- Number of atoms
- 4
- Spacegroup
- P4/mmm
Density Functional Theory
- Kohn-Sham electrons
- 40
- Kohn-Sham electrons occupied
- 21
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 13,620
- Number of interactions
- 34,965
- Number of modes
- 1,134
- Number of qubits
- 1,152
- Number of two-qubit gates
- 462,145
Encoding
- Number of groups
- 27
- Modes per group
- 42
- Translatable
- 1,999
- Non-translatable
- 616
- Tiled translatable
- 31,509
- Tiled nontranslatable
- 3,456
- System dimensions
- [3, 3, 3]
Wannier Functions
- Final spread
- 4.997×10^-1
- Final variance
- 2.299×10^-1
- Number of iterations
- 5,503
- Number of Wannier functions
- 21
- Spread difference
- 9.461×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 5,455
- Number of nontranslatable terms
- 616
- Number of translatable terms
- 1,999
- Number of tiled translatable terms
- 31,509
- Number of tiled nontranslatable terms
- 3,456
Hamiltonian
- Baseline circuit depth
- 3.993×10^8
- Baseline number of bands
- 13
- Baseline number of qubits
- 702
- Coulumb number of cluster sites
- 15
- Coulomb neighbor order
- 2
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 27
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 660
- Number of hopping terms
- 2,450
- Number of Majorana terms
- 2,616
- Number of Wannier tight binding
- 21
- Tau Coulomb terms consistent
- 4.686×10^-1
- Tau hop matrix consistent
- 1.912×10^-3
- Threshold Coulomb terms
- 4.894×10^0
- Threshold hop matrix
- 0.058582
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 5
