OpenQEMIST
0.2
Contents:
Installation Instructions
Pip
Installation from source
openqemist
openqemist package
Subpackages
openqemist.electronic_structure_solvers package
Subpackages
openqemist.electronic_structure_solvers.ccsd_solver package
openqemist.electronic_structure_solvers.fci_solver package
openqemist.electronic_structure_solvers.vqe_solver package
Submodules
openqemist.electronic_structure_solvers.electronic_structure_solver module
Module contents
openqemist.problem_decomposition package
Subpackages
openqemist.problem_decomposition.dmet package
openqemist.problem_decomposition.electron_localization package
Submodules
openqemist.problem_decomposition.problem_decomposition module
Module contents
openqemist.quantum_solvers package
Subpackages
openqemist.quantum_solvers.microsoft_qsharp package
openqemist.quantum_solvers.qiskit package
openqemist.quantum_solvers.rigetti package
Submodules
openqemist.quantum_solvers.parametric_quantum_solver module
Module contents
Module contents
OpenQEMIST-DMET with Microsoft Quantum Development Kit Libraries
1. Introduction
2. Density matrix embedding theory (DMET)
2-A. Theory
2-B. Performance of DMET
2-B-a. Performance of DMET: Accuracy of calculation
2-B-b. Performance of DMET: Computational time
3. OpenQEMIST-DMET sample calculation (classical simulation): A ring of 10 hydrogen atoms
3-A. Sample DMET script for OpenQEMIST
Import OpenQEMIST modules
Import DMET modules and localization schemes
Import classical electronic structure solver modules
Build molecule object (using PySCF) for DMET calculation
Instantiate DMET class
Instantiate CCSD class
Select orbital localization technique (here Meta-Löwdin)
Perform DMET calculation
3-B. Results of DMET calculation
4. DMET-VQE quantum simulation with Microsoft Quantum Development Kit Libraries
4-A. Sample script of DMET calculation combining OpenQEMIST and MS QDK 1: A ring of 10 hydrogen atoms
4-B. Results of DMET quantum simulation
4-C. Sample script of DMET calculation combining OpenQEMIST and MS QDK 2: Symmetric stretching of a ring of 10 hydrogen atoms
Results of DMET quantum simulation 2
5. References
The Variational Quantum Eigensolver (VQE)
1. A brief overview of the VQE algorithm
2. Computing the ground–state energy of H
\(_{\text{2}}\)
with UCCSD-VQE
2-A The qsharp Python package
2-B Input data
2-C Qubit Hamiltonian, UCCSD ansatz, and initial variational parameters
2-D Energy evaluation using the Q# quantum algorithms
2-E Classical optimization
3 Potential energy surface of H
\(_\text{2}\)
with VQE, using the 1QBit OpenQEMIST package
Using multiple types of solvers for DMET fragments
OpenQEMIST and Rigetti example
VQE Example
Using the QVM shot-based simulator
DMET Example
References
Release Notes
0.1.1
0.2.0
OpenQEMIST
Docs
»
Index
Index
A
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B
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C
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D
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E
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F
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G
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H
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I
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M
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N
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O
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P
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Q
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R
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S
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U
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V
A
alpha_spinorbital() (in module openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators)
amplitude_dimension (openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver attribute)
ansatz_type (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
B
backend_parameters (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
beta_spinorbital() (in module openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators)
C
cc_fragment (openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver.CCSDSolver attribute)
CCSDSolver (class in openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver)
ci (openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver attribute)
cisolver (openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver attribute)
complex_as_dict() (in module openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators)
compute_cluster_operator() (in module openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators)
compute_integrals_fragment() (in module openqemist.quantum_solvers.microsoft_qsharp.integrals_pyscf)
count_amplitudes() (in module openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators)
D
default_initial_var_parameters() (openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver method)
(openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver method)
(openqemist.quantum_solvers.qiskit.qiskit_parametric_solver.QiskitParametricSolver method)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver method)
DMETProblemDecomposition (class in openqemist.problem_decomposition.dmet.dmet_problem_decomposition)
E
electron_localization_method (openqemist.problem_decomposition.dmet.dmet_problem_decomposition.DMETProblemDecomposition attribute)
electronic_structure_solver (openqemist.problem_decomposition.dmet.dmet_problem_decomposition.DMETProblemDecomposition attribute)
ElectronicStructureSolver (class in openqemist.electronic_structure_solvers.electronic_structure_solver)
F
f_hamiltonian (openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver attribute)
FCISolver (class in openqemist.electronic_structure_solvers.fci_solver.fci_solver)
G
get_rdm() (openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver.CCSDSolver method)
(openqemist.electronic_structure_solvers.electronic_structure_solver.ElectronicStructureSolver method)
(openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver method)
(openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver method)
(openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver method)
(openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver method)
(openqemist.quantum_solvers.qiskit.qiskit_parametric_solver.QiskitParametricSolver method)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver method)
H
hardware_backend_type (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
I
iao_localization() (in module openqemist.problem_decomposition.electron_localization.iao_localization)
initial_var_params (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
initial_wavefunction (openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver attribute)
M
meta_lowdin_localization() (in module openqemist.problem_decomposition.electron_localization.meta_lowdin_localization)
MicrosoftQSharpParametricSolver (class in openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver)
MicrosoftQSharpParametricSolver.Ansatze (class in openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver)
N
n_qubits (openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver attribute)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver attribute)
n_samples (openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver attribute)
nelec (openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver attribute)
norb (openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver attribute)
O
of_mole (openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver attribute)
openqemist (module)
openqemist.electronic_structure_solvers (module)
openqemist.electronic_structure_solvers.ccsd_solver (module)
openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver (module)
openqemist.electronic_structure_solvers.electronic_structure_solver (module)
openqemist.electronic_structure_solvers.fci_solver (module)
openqemist.electronic_structure_solvers.fci_solver.fci_solver (module)
openqemist.electronic_structure_solvers.vqe_solver (module)
openqemist.electronic_structure_solvers.vqe_solver.vqe_solver (module)
openqemist.problem_decomposition (module)
openqemist.problem_decomposition.dmet (module)
openqemist.problem_decomposition.dmet.dmet_problem_decomposition (module)
openqemist.problem_decomposition.electron_localization (module)
openqemist.problem_decomposition.electron_localization.iao_localization (module)
openqemist.problem_decomposition.electron_localization.meta_lowdin_localization (module)
openqemist.problem_decomposition.problem_decomposition (module)
openqemist.quantum_solvers (module)
openqemist.quantum_solvers.microsoft_qsharp (module)
openqemist.quantum_solvers.microsoft_qsharp.broombridge_dummy (module)
openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators (module)
openqemist.quantum_solvers.microsoft_qsharp.integrals_pyscf (module)
openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver (module)
openqemist.quantum_solvers.parametric_quantum_solver (module)
openqemist.quantum_solvers.qiskit (module)
openqemist.quantum_solvers.qiskit.qiskit_parametric_solver (module)
openqemist.quantum_solvers.rigetti (module)
openqemist.quantum_solvers.rigetti.rigetti_parametric_solver (module)
optimized_amplitudes (openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver attribute)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver attribute)
optimizer (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
P
ParametricQuantumSolver (class in openqemist.quantum_solvers.parametric_quantum_solver)
ProblemDecomposition (class in openqemist.problem_decomposition.problem_decomposition)
Q
QiskitParametricSolver (class in openqemist.quantum_solvers.qiskit.qiskit_parametric_solver)
QiskitParametricSolver.Ansatze (class in openqemist.quantum_solvers.qiskit.qiskit_parametric_solver)
qubit_hamiltonian (openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver attribute)
R
RigettiParametricSolver (class in openqemist.quantum_solvers.rigetti.rigetti_parametric_solver)
RigettiParametricSolver.Ansatze (class in openqemist.quantum_solvers.rigetti.rigetti_parametric_solver)
S
simulate() (openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver.CCSDSolver method)
(openqemist.electronic_structure_solvers.electronic_structure_solver.ElectronicStructureSolver method)
(openqemist.electronic_structure_solvers.fci_solver.fci_solver.FCISolver method)
(openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver method)
(openqemist.problem_decomposition.dmet.dmet_problem_decomposition.DMETProblemDecomposition method)
(openqemist.problem_decomposition.problem_decomposition.ProblemDecomposition method)
(openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver method)
(openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver method)
(openqemist.quantum_solvers.qiskit.qiskit_parametric_solver.QiskitParametricSolver method)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver method)
U
UCCSD (openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver.Ansatze attribute)
(openqemist.quantum_solvers.qiskit.qiskit_parametric_solver.QiskitParametricSolver.Ansatze attribute)
(openqemist.quantum_solvers.rigetti.rigetti_parametric_solver.RigettiParametricSolver.Ansatze attribute)
V
verbose (openqemist.electronic_structure_solvers.vqe_solver.vqe_solver.VQESolver attribute)
(openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver attribute)
VQESolver (class in openqemist.electronic_structure_solvers.vqe_solver.vqe_solver)