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Estimating the potential energy surface of molecular Hydrogen with ZNE and PennyLane + Cirq

+++

In this example we apply zero-noise extrapolation (ZNE) to the estimation of the potential energy surface of molecular Hydrogen ($\rm H_2$). The variational algorithm used in this example is based on O’Malley et al. PRX (2016) {cite}OMalley_2016_PRX.

With the appropriate settings (see code comments in the ZNE subsection), this notebook reproduces the results shown in Figure 4 of the Mitiq white paper.

---
height: 300px
---
Figure 1: Pictorial representation of the $\rm H_2$ molecule.
In this example, we variationally estimate the potential energy surface of the molecule as a function of the bond length $R$.

from functools import partial
import matplotlib.pyplot as plt
import numpy as np
from scipy.optimize import brute
import cirq

import pennylane as qml
from pennylane.pauli import pauli_word_to_string

import mitiq
from mitiq import zne  # Zero-noise extrapolation module
from mitiq.interface.mitiq_cirq import compute_density_matrix

The Hamiltonian for $\rm H_2$

+++

We can write down the Hamiltonian for $\rm H_2$ in the following form {cite}OMalley_2016_PRX

\begin{equation} H = g_0 I + g_1 Z_0 + g_2 Z_1 + g_3 Z_0 Z_1 + g_4 X_0 X_1 + g_5 Y_0 Y_1 \end{equation}

where $g_i$ are numerical values that depend on the bond length $R$. The above Hamiltonian:

  1. Uses the minimal STO-6G basis,
  2. Uses the Bravyi-Kitaev transform, and
  3. Reduces resources (qubit number) by symmetry considerations (see {cite}OMalley_2016_PRX for more details).

Each coefficient $g_i$ is a function of the bond length $g_i = g_i(R)$. We obtain the H for $\rm H_2$ at any given bond length $R$ by first building the full molecular Hamiltonian using PennyLane and then tapering it using the symmetries mentioned in the Appendix A of {cite}OMalley_2016_PRX to reduce it to a two qubit Hamiltonian, where the qubits 0 and 2 corresponds to the labels 0 and 1 in the Hamiltonian H given above.


ang_to_bohr = 1.8897259886 # pennylane specifies coordinates in terms of Bohr radius
def molecular_hamiltonian(bond_length: float) -> mitiq.Observable:
    """ Builds the Hamiltonian for H2 at a given bond length """
    symbols = ['H', 'H']
    geometry = ang_to_bohr * np.array([[0., 0., - 0.5 * bond_length],
                                       [0., 0., 0.5 * bond_length]])
    mol = qml.qchem.Molecule(symbols, geometry)
    Hamil, qubits = qml.qchem.molecular_hamiltonian(symbols, geometry, basis="sto-6g",
                                                    method="pyscf", mapping="bravyi_kitaev")

    # tapering the Hamiltonian using symmetries
    generators = [qml.PauliZ(1), qml.PauliZ(3)] # symmetries corresponding to qubit 1 and 3
    paulix_ops = [qml.PauliX(1), qml.PauliX(3)] # corresponding paulix ops for tapering
    eigval_sec = [1, 1] # optimal sector containing the ground state
    Hamil_tapered = qml.taper(Hamil, generators, paulix_ops, eigval_sec)

    # converting the tapered Hamiltonian to mitiq Observable
    coeffs, ops = Hamil_tapered.terms()
    wire_map = {0 : 0, 2 : 1} # for relabeling the qubits in the Pauli representation
    pauli_str = [mitiq.PauliString(
                pauli_word_to_string(op, wire_map=wire_map), coeff=coeff)
                 for coeff, op in zip(coeffs, ops)]
    hamil_obs = mitiq.Observable(*pauli_str)

    return hamil_obs

radii = np.linspace(0.2, 2.6, 13)
hamiltonians = [molecular_hamiltonian(rad) for rad in radii]
print(f"Hamiltonian at R = {radii[0]} Angstroms is:\n {hamiltonians[0]}")

We define a function that evaluates the expectation value of the Hamiltonian on a noisy backend and for a given input circuit (ansatz). Here we use a Cirq density matrix simulator with a simple depolarizing noise model.

def energy(
    ansatz: cirq.Circuit, radius_index: int, depo_noise_strength: float = 0.05
) -> float:
    """Computes the energy at a given bond length (radius)."""
    hamiltonian = hamiltonians[radius_index]
    executor = mitiq.Executor(compute_density_matrix)
    kwargs = {"noise_model_function":cirq.depolarize, "noise_level":(depo_noise_strength,)}
    expec_val = executor.evaluate(ansatz, hamiltonian, **kwargs)[0]
    return expec_val.real

Evaluating the energy landscape for a fixed $R$

+++

We first define a function that returns single-parameter variational circuit. The ansatz is based on on Fig. 1 of {cite}OMalley_2016_PRX.

def ansatz(theta: float) -> cirq.Circuit:
    """Returns the circuit associated to the input variational parameter."""
    qreg = cirq.LineQubit.range(2)
    return cirq.Circuit(
        cirq.ops.X.on(qreg[1]),
        cirq.ops.ry(np.pi / 2).on(qreg[0]),
        cirq.ops.rx(-np.pi / 2).on(qreg[1]),
        cirq.ops.CNOT.on(*qreg),
        cirq.ops.rz(theta).on(qreg[1]),
        cirq.ops.CNOT.on(*qreg),
        cirq.ops.ry(-np.pi / 2).on(qreg[0]),
        cirq.ops.rx(np.pi / 2).on(qreg[1]),
    )

Below we set a particular radius $R$ and sweep the $\theta$ parameter to evaluate the unmitigated energy landscape $E(\theta, R)$ using different strengths $p$ of depolarizing noise.

# Noise levels
pvals = (0.00, 0.02, 0.04)
# Variational parameters
thetas = np.linspace(0.0, 2.0 * np.pi, 10)

all_energies = []
for pval in pvals:
    energies = []
    for theta in thetas:
        energies.append(energy(ansatz(theta), radius_index=0, depo_noise_strength=pval))
    all_energies.append(energies)

The unmitigated energy landscapes are now stored in the all_energies variable and will be visualized later.

Applying zero-noise extrapolation to estimate $E(\theta, R)$

+++

We now use zero-noise extrapolation to error-mitigate the energy landscapes $E(\theta, R)$ for a fixed value of $R$ and for different levels of the noise.

# Set noise scaling method
scaling_function = zne.scaling.fold_global
# Set extrapolation method
fac = zne.inference.RichardsonFactory(scale_factors=[1, 3, 5])
# Set number of trials per expectation value
num_to_average = 1

# To reproduce the results of the Mitiq paper use the following settings
# scaling_function = zne.scaling.fold_gates_at_random
# pfac = zne.inference.PolyFactory(order=3,
#                           scale_factors=[1., 1.5, 2., 2.5, 3., 3.5, 4., 4.5, 5., 5.5, 6.])
# num_to_average = 5
# pvals = (0.00, 0.02, 0.04, 0.06)
# thetas = np.linspace(0.0, 2.0 * np.pi, 20)

all_mitigated = []
for p in pvals[1:]:
    mitigated = []
    for theta in thetas:
        # Define an executor function
        execute = partial(energy, radius_index=0, depo_noise_strength=p)
        # Run ZNE
        zne_value = zne.execute_with_zne(
            ansatz(theta),
            execute,
            factory=fac,
            scale_noise=scaling_function,
            num_to_average=num_to_average,
        )
        mitigated.append(zne_value)
    all_mitigated.append(mitigated)

In the next figure we visualize the following results:

  1. The ideal noiseless energy landscape $E(\theta, R)$ corresponding to all_energies[0];
  2. The noisy (unmitigated) energies all_energies;
  3. The corresponding error-mitigated energies all_mitigated.
plt.rcParams.update({"font.family": "serif", "font.size": 14, "font.weight": "bold"})
plt.figure(figsize=(15, 5))
# Plot unmitigated results
plt.subplot(121)
plt.title("Unmitigated")
for i in range(len(all_energies)):
    plt.plot(
        thetas,
        all_energies[i],
        "--s",
        lw=3,
        markersize=10,
        markeredgecolor="black",
        alpha=0.7,
        label=f"$p = {pvals[i]}$",
    )
plt.xlabel(r"$\theta$")
plt.ylabel(r"$E(\theta)$")
plt.legend()
plt.subplot(122)
plt.title("Mitigated with ZNE")
# Plot noiseless results
plt.plot(
    thetas,
    all_energies[0],
    "--s",
    lw=3,
    markersize=10,
    markeredgecolor="black",
    alpha=0.7,
    label="$p = 0.0$",
)
# Plot error-mitigated results
for i in range(len(all_mitigated)):
    plt.plot(
        thetas,
        all_mitigated[i],
        "--o",
        lw=3,
        markersize=10,
        markeredgecolor="black",
        alpha=0.7,
        label=f"$p = {pvals[i + 1]}$",
    )
plt.xlabel(r"$\theta$")
plt.legend()
plt.tight_layout()

In the figure above, the error-mitigated energy landscapes (colored circles) are closer to the ideal noiseless limit (blue squares) when compared to the unmitigated values (colored squares).

+++

Evaluating the potential energy surface $V(R)$

+++

In the previous section we mitigated the energy landscape $E(\theta, R)$ for a particular value of $R$. Here instead we evaluate the potential energy surface, which can be defined as

$$V(R) = \min_\theta(E(\theta, R)). $$

+++

We first evaluate $V(R)$ without using error mitigation.

best_thetas = []
best_energies = []
for pval in pvals:
    print(f"\nStatus: p = {pval}")
    these_thetas = []
    these_energies = []
    for i in range(len(radii)):
        # Objective function to minimize
        def obj(theta):
            return energy(ansatz(theta[0]), radius_index=i, depo_noise_strength=pval)

        res = brute(obj, ranges=[(0, 2 * np.pi)], Ns=10, finish=None, full_output=True)
        these_thetas.append(res[0])
        these_energies.append(res[1])

    best_thetas.append(these_thetas)
    best_energies.append(these_energies)

The unmitigated potential energy surfaces are now stored in the best_energies variable and will be visualized later.

Applying zero-noise extrapolation to estimate $V(R)$

We use zero-noise extrapolation to error-mitigate the potential energy surface $V(R)$.

best_mitigated_thetas = []
best_mitigated_energies = []
for pval in pvals[1:]:
    print(f"\nStatus: p = {pval}")
    these_thetas = []
    these_energies = []
    for i in range(len(radii)):

        def objective_function(theta):
            return zne.execute_with_zne(
                ansatz(theta[0]),
                partial(energy, radius_index=i, depo_noise_strength=pval),
                factory=fac,
                scale_noise=scaling_function,
                num_to_average=num_to_average,
            )

        # Minimize energy with respect to "theta"
        res = brute(
            objective_function,
            ranges=[(0, 2 * np.pi)],
            Ns=10,
            finish=None,
            full_output=True,
        )
        these_thetas.append(res[0])
        these_energies.append(res[1])

    best_mitigated_thetas.append(these_thetas)
    best_mitigated_energies.append(these_energies)

In the next figure we visualize the following results:

  1. The ideal noiseless potential energy surface $V(R)$ corresponding to best_energies[0];
  2. The noisy (unmitigated) potential energy surfaces best_energies;
  3. The corresponding error-mitigated potential energy surfaces best_mitigated_energies.
plt.figure(figsize=(15, 5))
# Plot unmitigated results
plt.subplot(121)
plt.title("Unmitigated")
for pval, opt_energies in zip(pvals, best_energies):
    plt.plot(
        radii,
        opt_energies,
        "--s",
        lw=2,
        markersize=10,
        markeredgecolor="black",
        alpha=0.7,
        label=f"$p = {pval}$",
    )
plt.ylim(
    min([np.min(best_energies), np.min(best_mitigated_energies)]) - 0.1,
    max([np.max(best_energies), np.max(best_mitigated_energies)]) + 0.1,
)
plt.xlabel("Atomic distance (Angstroms)")
plt.ylabel("Energy (Hartree)")
plt.legend()
# Plot noiseless results
plt.subplot(122)
plt.title("Mitigated with ZNE")
plt.plot(
    radii,
    best_energies[0],
    "-s",
    lw=2,
    markersize=10,
    markeredgecolor="black",
    alpha=0.7,
    label=f"$p = 0.0$",
    zorder=1,
)
# Plot error-mitigated results
i = 0
for pval, opt_energies in zip(pvals[1:], best_mitigated_energies):
    i += 1
    plt.plot(
        radii,
        opt_energies,
        "-o",
        lw=2,
        markersize=10,
        markeredgecolor="black",
        alpha=0.7,
        label=f"$p = {pval}$",
        zorder=0,
    )
plt.ylim(
    min([np.min(best_energies), np.min(best_mitigated_energies)]) - 0.1,
    max([np.max(best_energies), np.max(best_mitigated_energies)]) + 0.1,
)

plt.xlabel("Atomic distance (Angstroms)")
plt.legend();

In the figure above, the error-mitigated potential energy surfaces (colored circles) are closer to the ideal noiseless limit (blue squares) when compared to the unmitigated results (colored squares).