# CaCuO_{2}

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
- CaCuO
_{2} - 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