diff --git a/content/qchem/_meta/features/groupings-data.md b/content/qchem/_meta/features/groupings-data.md index eeb97c4e..c7314653 100644 --- a/content/qchem/_meta/features/groupings-data.md +++ b/content/qchem/_meta/features/groupings-data.md @@ -3,5 +3,4 @@ Groupings of the Hamiltonian terms for facilitating simultaneous measurements of | Name | Type | Description | |-----------------|-------------------|----------------------------------------------------------------| | `qwc_groupings` | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped qubit-wise commuting Hamiltonian terms obtained using [`qml.pauli.optimize_measurements`](https://docs.pennylane.ai/en/stable/code/api/pennylane.pauli.optimize_measurements.html) | -| `basis_rot_groupings` | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped Hamiltonian terms obtained using [`qml.qchem.basis_rotation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.basis_rotation.html) | -| `meas_groupings` | list[list[list[`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)]], list[`tensor_like`] | List of grouped qubit-wise commuting Hamiltonian terms. This attribute is being replaced with `qwc_groupings`.| +| `basis_rot_groupings` | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped Hamiltonian terms obtained using [`qml.qchem.basis_rotation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.basis_rotation.html) | \ No newline at end of file diff --git a/content/qchem/_meta/features/hamiltonian-data-no-fci.md b/content/qchem/_meta/features/hamiltonian-data-no-fci.md new file mode 100644 index 00000000..8609fc50 --- /dev/null +++ b/content/qchem/_meta/features/hamiltonian-data-no-fci.md @@ -0,0 +1,10 @@ +$$ +H = \sum_{p,q}h_{pq}c_p^\dag c_q + \frac{1}{2}\sum_{p,q,r,s}h_{pqrs}c^\dag_pc^\dag_qc_rc_s +$$ + +Hamiltonian for the molecular system under Jordan-Wigner transformation and its properties. + +| Name | Type | Description | +|-----------------|-------------------|----------------------------------------------------------------| +| `hamiltonian` | [`Hamiltonian`](https://docs.pennylane.ai/en/stable/code/api/pennylane.Hamiltonian.html#pennylane.Hamiltonian) | Hamiltonian of the system in the Pauli basis | +| `sparse_hamiltonian` | `scipy.sparse.csr_array` | Sparse matrix representation of a Hamiltonian in the computational basis | \ No newline at end of file diff --git a/content/qchem/_meta/features/hamiltonian-data.md b/content/qchem/_meta/features/hamiltonian-data.md index 7c6ff999..23cf3483 100644 --- a/content/qchem/_meta/features/hamiltonian-data.md +++ b/content/qchem/_meta/features/hamiltonian-data.md @@ -1,3 +1,7 @@ +$$ +H = \sum_{p,q}h_{pq}c_p^\dag c_q + \frac{1}{2}\sum_{p,q,r,s}h_{pqrs}c^\dag_pc^\dag_qc_rc_s +$$ + Hamiltonian for the molecular system under Jordan-Wigner transformation and its properties. | Name | Type | Description | diff --git a/content/qchem/c2h2-molecule/dataset.json b/content/qchem/c2h2-molecule/dataset.json index 253fe1c8..2c283872 100644 --- a/content/qchem/c2h2-molecule/dataset.json +++ b/content/qchem/c2h2-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/c2h4-molecule/dataset.json b/content/qchem/c2h4-molecule/dataset.json index 47df0783..6b4f095c 100644 --- a/content/qchem/c2h4-molecule/dataset.json +++ b/content/qchem/c2h4-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/c2h6-molecule/dataset.json b/content/qchem/c2h6-molecule/dataset.json index 6022e895..c2f9f05a 100644 --- a/content/qchem/c2h6-molecule/dataset.json +++ b/content/qchem/c2h6-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/hcoh-molecule/Dataset_ChemHero_H2CO.png b/content/qchem/ch2o-molecule/Dataset_ChemHero_CH2O.png similarity index 100% rename from content/qchem/hcoh-molecule/Dataset_ChemHero_H2CO.png rename to content/qchem/ch2o-molecule/Dataset_ChemHero_CH2O.png diff --git a/content/qchem/hcoh-molecule/Dataset_ChemThumb_H2Co.png b/content/qchem/ch2o-molecule/Dataset_ChemThumb_CH2O.png similarity index 100% rename from content/qchem/hcoh-molecule/Dataset_ChemThumb_H2Co.png rename to content/qchem/ch2o-molecule/Dataset_ChemThumb_CH2O.png diff --git a/content/qchem/hcoh-molecule/citation.txt b/content/qchem/ch2o-molecule/citation.txt similarity index 69% rename from content/qchem/hcoh-molecule/citation.txt rename to content/qchem/ch2o-molecule/citation.txt index a52c0b23..73aadcdf 100644 --- a/content/qchem/hcoh-molecule/citation.txt +++ b/content/qchem/ch2o-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/hcoh-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/ch2o-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/hcoh-molecule/dataset.json b/content/qchem/ch2o-molecule/dataset.json similarity index 92% rename from content/qchem/hcoh-molecule/dataset.json rename to content/qchem/ch2o-molecule/dataset.json index fe8c899c..d48681a8 100644 --- a/content/qchem/hcoh-molecule/dataset.json +++ b/content/qchem/ch2o-molecule/dataset.json @@ -1,5 +1,5 @@ { - "slug": "hcoh-molecule", + "slug": "ch2o-molecule", "class": { "$path": "/qchem/_meta/class.json" }, @@ -8,9 +8,9 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCOH/STO-3G/0.917/HCOH_STO-3G_0.917.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2O/STO-3G/0.917/CH2O_STO-3G_0.917.h5", "parameters": { - "molname": "HCOH", + "molname": "CH2O", "basis": "STO-3G", "bondlength": "0.917", "bondangle": "\u2221 OCH = 102.3\u00b0", @@ -21,7 +21,7 @@ } } ], - "downloadName": "HCOH", + "downloadName": "CH2O", "features": [ { "slug": "auxiliary-observables", @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { @@ -102,7 +102,7 @@ }, "parameterTree": { "next": { - "HCOH": { + "CH2O": { "default": "STO-3G", "next": { "STO-3G": { diff --git a/content/qchem/hcoh-molecule/meta.json b/content/qchem/ch2o-molecule/meta.json similarity index 76% rename from content/qchem/hcoh-molecule/meta.json rename to content/qchem/ch2o-molecule/meta.json index ac30ea3f..5b188a19 100644 --- a/content/qchem/hcoh-molecule/meta.json +++ b/content/qchem/ch2o-molecule/meta.json @@ -18,17 +18,17 @@ ">16 Qubits", ">20 Qubits" ], - "title": "HCOH Molecule", - "description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the HCOH Molecule using the STO-3G basis set at its optimal bondlength.", + "title": "CH2O Molecule", + "description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the CH2O Molecule using the STO-3G basis set at its optimal bondlength.", "usingThisDataset": { "$path": "using_this_dataset.md" }, - "heroImage": "Dataset_ChemHero_H2CO.png", - "thumbnail": "Dataset_ChemThumb_H2Co.png", + "heroImage": "Dataset_ChemHero_CH2O.png", + "thumbnail": "Dataset_ChemThumb_CH2O.png", "extra": {}, "changelog": [ "version 0.1 : initial public release" ], - "dateOfLastModification": "2024-12-17", + "dateOfLastModification": "2024-12-20", "dateOfPublication": "2024-09-11" } \ No newline at end of file diff --git a/content/qchem/hcoh-molecule/using_this_dataset.md b/content/qchem/ch2o-molecule/using_this_dataset.md similarity index 87% rename from content/qchem/hcoh-molecule/using_this_dataset.md rename to content/qchem/ch2o-molecule/using_this_dataset.md index ca47b70b..3bc510cf 100644 --- a/content/qchem/hcoh-molecule/using_this_dataset.md +++ b/content/qchem/ch2o-molecule/using_this_dataset.md @@ -1,4 +1,4 @@ -This dataset contains various quantum properties that represent and describe the HCOH molecule with a specific [bond length](https://en.wikipedia.org/wiki/Bond_length). +This dataset contains various quantum properties that represent and describe the CH2O molecule with a specific [bond length](https://en.wikipedia.org/wiki/Bond_length). Key features include: diff --git a/content/qchem/co2-molecule/dataset.json b/content/qchem/co2-molecule/dataset.json index 268ae35c..fe554383 100644 --- a/content/qchem/co2-molecule/dataset.json +++ b/content/qchem/co2-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/h2o2-molecule/dataset.json b/content/qchem/h2o2-molecule/dataset.json index 8c96e3f9..0a4cf64f 100644 --- a/content/qchem/h2o2-molecule/dataset.json +++ b/content/qchem/h2o2-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/hcn-molecule/dataset.json b/content/qchem/hcn-molecule/dataset.json index 601275c7..5b29c55c 100644 --- a/content/qchem/hcn-molecule/dataset.json +++ b/content/qchem/hcn-molecule/dataset.json @@ -59,19 +59,6 @@ "hamiltonianTerms": " (-57.16303932858114) [I0]\n+ (0.6139535309808001) [Z14]\n+ (0.6139535309808003) [Z15]\n+ (0.6397770423826864) [Z20]\n+ (0.6397770423826864) [Z21]\n+ (0.7258713347803445) [Z18]\n+ (0.7258713347803447) [Z19]\n+ (0.8181214301363138) [Z17]\n+ (0.818121430136314) [Z16]\n+ (0.9124286845257272) [Z6]" } }, - { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.156/HCN_STO-3G_1.156.h5", - "parameters": { - "molname": "HCN", - "basis": "STO-3G", - "bondlength": "1.156", - "bondangle": "1.156", - "number_of_spin_orbitals": "22" - }, - "extra": { - "hamiltonianTerms": " (-56.74255741932006) [I0]\n+ (0.48218824431314133) [Z18]\n+ (0.48218824431314133) [Z19]\n+ (0.5298105337663765) [Z21]\n+ (0.5298105337663767) [Z20]\n+ (0.8323305840630314) [Z16]\n+ (0.832330584063032) [Z17]\n+ (0.8323305840630335) [Z15]\n+ (0.8323305840630336) [Z14]\n+ (0.8512681878749588) [Z7]" - } - }, { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.257/HCN_STO-3G_1.257.h5", "parameters": { @@ -222,7 +209,7 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bondangle": "1.156", + "bondangle": "3.142", "bondlength": "3.142", "number_of_spin_orbitals": "22" } @@ -233,7 +220,7 @@ "default": "STO-3G", "next": { "STO-3G": { - "default": "1.156", + "default": "3.142", "next": {} } } diff --git a/content/qchem/n2h2-molecule/dataset.json b/content/qchem/n2h2-molecule/dataset.json index e7c4bd51..044a0418 100644 --- a/content/qchem/n2h2-molecule/dataset.json +++ b/content/qchem/n2h2-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/n2h4-molecule/dataset.json b/content/qchem/n2h4-molecule/dataset.json index bf1ddfde..2086cdf7 100644 --- a/content/qchem/n2h4-molecule/dataset.json +++ b/content/qchem/n2h4-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qchem/o3-molecule/dataset.json b/content/qchem/o3-molecule/dataset.json index 20f38f09..879936ca 100644 --- a/content/qchem/o3-molecule/dataset.json +++ b/content/qchem/o3-molecule/dataset.json @@ -44,7 +44,7 @@ "title": "Hamiltonian data", "type": "DATA", "content": { - "$path": "/qchem/_meta/features/hamiltonian-data.md" + "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md" } }, { diff --git a/content/qspin/bose-hubbard-model/dataset.json b/content/qspin/bose-hubbard-model/dataset.json index 5070d920..9b2b4463 100644 --- a/content/qspin/bose-hubbard-model/dataset.json +++ b/content/qspin/bose-hubbard-model/dataset.json @@ -120,7 +120,7 @@ "title": "Hamiltonian and ground-state data", "type_": "DATA", "content": { - "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md" + "$path": "/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md" } }, { diff --git a/content/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md b/content/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md new file mode 100644 index 00000000..695ee0bb --- /dev/null +++ b/content/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md @@ -0,0 +1,11 @@ +$$ +-t ( \sum_{\langle i, j\rangle} \hat{b}^\dagger_i\hat{b}_j + h.c.) + U \sum_i \hat{n}_{i}\hat{n}_{i} +$$ + +Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model). + +| Name | Type | Description | +|-----------------|-------------------|----------------------------------------------------------------| +| `hamiltonian` | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis | +| `ground_energies` | `numpy.ndarray` | Ground state energies of each configuration of the spin system | +| `ground_states` | `numpy.ndarray` | Ground state of each configuration of the spin system | \ No newline at end of file diff --git a/content/qspin/fermi-hubbard-model/dataset.json b/content/qspin/fermi-hubbard-model/dataset.json index 35166ba7..0a1a8de2 100644 --- a/content/qspin/fermi-hubbard-model/dataset.json +++ b/content/qspin/fermi-hubbard-model/dataset.json @@ -120,7 +120,7 @@ "title": "Hamiltonian and ground-state data", "type_": "DATA", "content": { - "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md" + "$path": "/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md" } }, { diff --git a/content/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md b/content/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md new file mode 100644 index 00000000..3a9c6ae2 --- /dev/null +++ b/content/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md @@ -0,0 +1,11 @@ +$$ +-t(\sum_{\langle i, j\rangle, \sigma} \hat{c}^\dagger_i\hat{c}_j + h.c.) + U \sum_i \hat{n}_{i\uparrow} \hat{n}_{i\downarrow} +$$ + +Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model). + +| Name | Type | Description | +|-----------------|-------------------|----------------------------------------------------------------| +| `hamiltonian` | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis | +| `ground_energies` | `numpy.ndarray` | Ground state energies of each configuration of the spin system | +| `ground_states` | `numpy.ndarray` | Ground state of each configuration of the spin system | \ No newline at end of file diff --git a/content/qspin/transverse-field-ising-model/dataset.json b/content/qspin/transverse-field-ising-model/dataset.json index 90c019b3..bb208a02 100644 --- a/content/qspin/transverse-field-ising-model/dataset.json +++ b/content/qspin/transverse-field-ising-model/dataset.json @@ -192,7 +192,7 @@ "title": "Hamiltonian and ground-state data", "type_": "DATA", "content": { - "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md" + "$path": "/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md" } }, { diff --git a/content/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md b/content/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md new file mode 100644 index 00000000..ba6597d8 --- /dev/null +++ b/content/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md @@ -0,0 +1,11 @@ +$$ +J\sum_{\langle i,j\rangle} \sigma_i^z\sigma_j^z + h\sum_i \sigma_i^x +$$ + +Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model). + +| Name | Type | Description | +|-----------------|-------------------|----------------------------------------------------------------| +| `hamiltonian` | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis | +| `ground_energies` | `numpy.ndarray` | Ground state energies of each configuration of the spin system | +| `ground_states` | `numpy.ndarray` | Ground state of each configuration of the spin system | \ No newline at end of file diff --git a/content/qspin/xxz-heisenberg-model/dataset.json b/content/qspin/xxz-heisenberg-model/dataset.json index 283179b9..366c9bf9 100644 --- a/content/qspin/xxz-heisenberg-model/dataset.json +++ b/content/qspin/xxz-heisenberg-model/dataset.json @@ -192,7 +192,7 @@ "title": "Hamiltonian and ground-state data", "type_": "DATA", "content": { - "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md" + "$path": "/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md" } }, { diff --git a/content/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md b/content/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md new file mode 100644 index 00000000..f6ad5675 --- /dev/null +++ b/content/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md @@ -0,0 +1,11 @@ +$$ +J_{xy}\sum_{\langle i,j\rangle}(\sigma_i^x\sigma_j^x+\sigma_i^y\sigma_j^y) + J_z\sum_{\langle i,j\rangle} \sigma_i^z \sigma_j^z +$$ + +Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model). + +| Name | Type | Description | +|-----------------|-------------------|----------------------------------------------------------------| +| `hamiltonian` | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis | +| `ground_energies` | `numpy.ndarray` | Ground state energies of each configuration of the spin system | +| `ground_states` | `numpy.ndarray` | Ground state of each configuration of the spin system | \ No newline at end of file