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arXiv:2202.12924

CAFQA: A classical simulation bootstrap for variational quantum algorithms

Gokul Subramanian Ravi, Pranav Gokhale, Yi Ding, Kirby, William M., Kaitlin N. Smith, Jonathan M. Baker, Peter J. Love, Henry Hoffmann, Kenneth R. Brown, Frederic T. Chong

Published Feb 25, 2022• 9 citations
arXivHTMLPDF

Abstract

This work tackles the problem of finding a good ansatz initialization for Variational Quantum Algorithms (VQAs), by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA's Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. The scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr$_2$) molecule. With CAFQA's high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.

DOI
10.48550/arxiv.2202.12924

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This work tackles the problem of finding a good ansatz initialization for Variational Quantum Algorithms (VQAs), by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA's Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. The scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr2_22​) molecule. With CAFQA's high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.
Variational Quantum Algorithms (VQAs) are iterative algorithms suited to implementation on current-era quantum devices. VQAs employ classical optimization to minimize cost functions evaluated on quantum circuits. However, the extent to which VQAs manage noise is often insufficient for quantum chemistry applications. One method of improving VQAs is through accurate ansatz initialization. The CAFQA (Clifford Ansatz For Quantum Accuracy) protocol runs a discrete search through a classically simulatable subset of the entire state space to find a desirable initialization. Prior work has evaluated CAFQA applied to the Variational Quantum Eigensolver (VQE), a VQA that computes grounds states of a Hamiltonian. Motivated by CAFQA's success, we propose Excited-CAFQA initialization for Variational Quantum Deflation (VQD), a quantum algorithm that extends VQE by allowing the computation of excited states. VQD recursively computes excited states, by constraining the kth state to be orthogonal to the previous k-1 computed energy states via a penalty term appended to the standard VQE cost function. Just as with VQE, the VQD cost function can be efficiently computed classically for the states considered in the discrete CAFQA search, allowing for the discrete CAFQA optimizer to find good initial parameters for each energy level computation. Preliminary evaluation shows that Excited-CAFQA achieves 90 to 99+% accuracy across a variety of bond lengths and excited states for H2 and HeH+ molecular systems.
Modern day quantum devices are in the NISQ era, meaning that the effects of size restrictions and noise are essential considerations when developing practical quantum algorithms. Recent developments have demonstrated that Variational Quantum Algorithms (VQAs) are an appropriate choice for current era quantum devices. VQAs make use of classical computation to iteratively optimize parameters of a quantum circuit, referred to as the ansatz. These parameters are usually chosen such that a given objective function is minimized. Generally, the cost function to be minimized is computed on a quantum device, and then the parameters are updated using a classical optimizer. One of the most promising VQAs for practical hardware is the Variational Quantum Eigensolver (VQE). VQE uses the expectation value of a given Hamiltonian as the cost function, and the minimal value of this particular cost function corresponds to the minimal eigenvalue of the Hamiltonian.Because evaluating quantum circuits is currently very noisy, developing classical bootstraps that help minimize the number of times a given circuit has to be evaluated is a powerful technique for improving the practicality of VQE. One possible such bootstrapping method is creating an ansatz which can be efficiently simulated on classical computers for restricted parameter values. Once the optimal set of restricted parameters is determined, they can be used as initial parameters for a VQE optimization which has access to the full parameter space. Stabilizer states are states which are generated by a particular group of operators called the Clifford Group. Because of the underlying structure of these operators, circuits consisting of only Clifford operators can be simulated efficiently on classical computers. Clifford Ansatz For Quantum Algorithms (CAFQA) is a proposed classical bootstrap for VQAs that uses ansatzes which reduce to clifford operators for restricted parameter values [1].CAFQA has been shown to produce fairly accurate initialization for VQE applied to molecular Hamiltonians. Motivated by this result, in this paper we seek to analyze the Clifford states that optimize the cost function for a new type of Hamiltonian, namely Transverse Field Ising Hamiltonians. Our primary result is contained in theorem IV.1 which connects the problem of finding the optimal CAFQA initialization to a submodular minimization problem which in turn can be solved in polynomial time.
Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices.
To enhance the variational quantum eigensolver (VQE), the CAFQA method can utilize classical computational capabilities to identify a better initial state than the Hartree-Fock method. Previous research has demonstrated that the initial state provided by CAFQA recovers more correlation energy than that of the Hartree-Fock method and results in faster convergence. In the present study, we advance the investigation of CAFQA by demonstrating its advantages on a high-fidelity trapped-ion quantum computer located at the Duke Quantum Center -- this is the first experimental demonstration of CAFQA-bootstrapped VQE on a TI device and on any academic quantum device. In our VQE experiment, we use LiH and BeH2_22​ as test cases to show that CAFQA achieves faster convergence and obtains lower energy values within the specified computational budget limits. To ensure the seamless execution of VQE on this academic device, we develop a novel hardware-software interface framework that supports independent software environments for both the circuit and hardware end. This mechanism facilitates the automation of VQE-type job executions as well as mitigates the impact of random hardware interruptions. This framework is versatile and can be applied to a variety of academic quantum devices beyond the trapped-ion quantum computer platform, with support for integration with customized packages.
Variational Quantum Algorithms (VQAs), such as the Quantum Approximate Optimization Algorithm (QAOA), offer a promising route to tackling combinatorial optimization problems on near and intermediate-term quantum devices. However, their performance critically depends on the choice of initial parameters, and the limited expressiveness of the QAOA ansatz makes identifying effective initializations both difficult and unscalable. To address this, we propose a framework, Scalable Parameter Initialization for QAOA (SPIQ), that employs a relaxed QAOA ansatz to enable classical search over a set of Clifford-preparable quantum states that yield high-quality solutions. These states serve as superior QAOA initializations, driving rapid convergence while significantly reducing the quantum circuit evaluations needed to reach high-quality solutions and consequently lowering quantum-device cost. We present a scalable, application-agnostic initialization framework that achieves an absolute accuracy improvement of up to 80% over state-of-the-art initialization and reduces initial-state diversity by up to 10,000x across QUBO, PUBO, and PCBO problems spanning tens to hundreds of qubits. We further benchmark its performance on a wide range of problem formulations and instances derived from real-world datasets, demonstrating consistent and scalable improvements. Furthermore, we introduce two complementary strategies for selecting high-quality Clifford points identified by our search procedure and using them to seed multi-start optimization, thereby enhancing exploration and improving solution quality.
Quantum computers promise a great computational advantage over classical computers, which might help solve various computational challenges such as the simulation of complicated quantum systems, finding optimum in large optimization problems, and solving large-scale linear algebra problems. Current available quantum devices have only a limited amount of qubits and a high level of noise, limiting the size of problems that can be solved accurately with those devices. Variational quantum algorithms (VQAs) have emerged as a leading strategy to address these limitations by optimizing cost function based on measurement results of shallow depth circuits. Recently, various pulse engineering methods were suggested in order to improve VQA results, including optimizing pulse parameters instead of gate angles as part of the VQA optimization process. In this paper, we suggest a novel pulse-based ansatz, which is parameterized mainly by pulses’ duration of pre-defined pulse structures. This ansatz structure provides relatively low amounts of optimization parameters while maintaining high expressibility, allowing fast convergence. In addition, the ansatz has structured adaptivity to the entanglement level required by the problem, allowing low noise and accurate results. We tested this ansatz against quantum chemistry problems. Specifically, finding the ground-state energy associated with the electron configuration problem, using the variational quantum eigensolver (VQE) algorithm for several different molecules. We manage to achieve chemical accuracy both in simulation for several molecules and on one of IBM’s NISQ devices for the H2 molecule in the STO-3G basis, without the need for extensive error mitigation. Our results are compared to a common gate-based ansatz and show better accuracy and significant latency reduction—up to 7× shorter ansatz schedules.