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Recently, I have been completing a VQE code and implementing the VQE algorithm for noisy models. However, during this process, I discovered that there are two types of Estimators provided in different tutorials.

from qiskit_aer.primitives import Estimator as AerEstimator
from qiskit.primitives import Estimator

I tested them separately and encountered the following confusion: A shortened version of my code is as follows:

def UCCSD_VQE(hamiltonian, n_particles, num_qubits....):
    seed = 170
    algorithm_globals.random_seed = seed    
    num_particles = [n_particles // 2, n_particles // 2]
    mapper = JordanWignerMapper()
    converter = QubitConverter(mapper=mapper)
    hf = HartreeFock(qubit_converter=converter, num_particles=num_particles, num_spatial_orbitals=num_qubits // 2)
    ansatz = UCCSD(qubit_converter=converter, num_particles=num_particles, num_spatial_orbitals=num_qubits // 2, initial_state=hf, generalized=False, preserve_spin=True)
    optimizer = COBYLA(maxiter=1000)
    estimator = Estimator()
    vqe = VQE(estimator, ansatz=ansatz, optimizer=optimizer)
    vqe.initial_point = np.zeros(ansatz.num_parameters)
    result = vqe.compute_minimum_eigenvalue(hamiltonian)
    circ = result.optimal_circuit.bind_parameters(result.optimal_parameters)
   
    print(result)
    print(f"VQE on Aer qasm simulator (no noise): {result.optimal_value.real:.8f}")
    print(f"Delta from reference energy value is {(result.optimal_value.real - ref_value):.8f}")

If this is the setting, the result is relatively good. I calculated LiH with a molecular spacing of 2.8, and the returned result is as follows:

 'optimizer_time': 25.174492597579956}
VQE on Aer qasm simulator (no noise): -7.80622948
Delta from reference energy value is 0.00000008

You can find time is approximately 25 seconds, and the error from the reference value is also within 0.00000008.

When I switch the simulator "from qiskit_aer.primitives import Estimator", my setting is:

try:
   noiseless_estimator = AerEstimator(
                            run_options={"seed": seed},
                            transpile_options={"seed_transpiler": seed},)
   noiseless_estimator.set_options(device='GPU')
except AerError as e:
   print("Failed to initialize GPU estimator in creating no_Real_Noisy_model:", str(e))
   noiseless_estimator = AerEstimator(
                            run_options={"seed": seed},
                            transpile_options={"seed_transpiler": seed},)

vqe = VQE(noiseless_estimator, ansatz=ansatz, optimizer=optimizer)

The rest of the code remains unchanged.

I have two pieces of NVIDIA GTX3090Ti, but the results after modifying this code are very poor.

'optimizer_time': 899.3149755001068}
VQE on Aer qasm simulator (no noise): -7.81485699
Delta from reference energy value is -0.00862743

You can see that not only has the running time of the program increased, but also the accuracy has decreased.

My question is:

  1. Why does this phenomenon occur?
  2. How can I set it up to fix this problem?

My Virtual Environment Settings:

qiskit                   0.39.2
qiskit-aer               0.11.1
qiskit-aer-gpu           0.11.2
qiskit-ibmq-provider     0.19.2
qiskit-nature            0.5.0
qiskit-terra             0.22.2

Thanks!!

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1 Answer 1

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You might like to read this article What are Qiskit Primitives? which describes the primitives. Qiskit IBM Runtime also has an Estimator.

How each Estimator behaves can be configured. By default the qiskit.primitives Estimator produces an ideal result (no sampling/shot noise). The Aer Estimator however defaults to using a sampling mode so will incur shot noise and the way the expectation value is computed is different too - a circuit will be run for each pauli or group thereof in the operator (see the abelian_grouping parameter in the above API ref link). To have a similar behavior outcome to the default configured qiskit.primitives Estimator you would set Aer Estimator approximation parameter to True and shots to None. If so, it calculates the exact expectation values. Otherwise, it calculates expectation values with sampling.

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