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arXiv:2402.07605 · Quantum Science and Technology

Variational post-selection for ground states and thermal states simulation

Shi‐Xin Zhang, Jiaqi Miao, Chang‐Yu Hsieh

Published Nov 7, 2024• 3 citations
arXivHTMLPDF

Abstract

Abstract Variational quantum algorithms, as one of the most promising routes in the noisy intermediate-scale quantum era, offer various potential applications while also confronting severe challenges due to near-term quantum hardware restrictions. In this work, we propose a framework to enhance the expressiveness of a variational quantum ansatz by incorporating variational post-selection techniques. These techniques apply variational modules and neural network post-processing on ancilla qubits, which are compatible with the current generation of quantum devices. Equipped with variational post-selection, we demonstrate that the accuracy of the variational ground state and thermal state preparation for both quantum spin and molecule systems is substantially improved. Notably, in the case of estimating the local properties of a thermalized quantum system, we present a scalable approach that outperforms previous methods through the combination of neural post-selection and a new optimization objective.

DOI
10.1088/2058-9565/ad8fca

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Abstract Variational quantum algorithms, as one of the most promising routes in the noisy intermediate-scale quantum era, offer various potential applications while also confronting severe challenges due to near-term quantum hardware restrictions. In this work, we propose a framework to enhance the expressiveness of a variational quantum ansatz by incorporating variational post-selection techniques. These techniques apply variational modules and neural network post-processing on ancilla qubits, which are compatible with the current generation of quantum devices. Equipped with variational post-selection, we demonstrate that the accuracy of the variational ground state and thermal state preparation for both quantum spin and molecule systems is substantially improved. Notably, in the case of estimating the local properties of a thermalized quantum system, we present a scalable approach that outperforms previous methods through the combination of neural post-selection and a new optimization objective.
The variational quantum eigensolver (VQE) is one of the most representative quantum algorithms in the noisy intermediate-scale quantum (NISQ) era, and is generally speculated to deliver one of the first quantum advantages for the ground-state simulations of some nontrivial Hamiltonians. However, short quantum coherence time and limited availability of quantum hardware resources in the NISQ hardware strongly restrain the capacity and expressiveness of VQEs. In this Letter, we introduce the variational quantum-neural hybrid eigensolver (VQNHE) in which the shallow-circuit quantum Ansatz can be further enhanced by classical post-processing with neural networks. We show that the VQNHE consistently and significantly outperforms the VQE in simulating ground-state energies of quantum spins and molecules given the same amount of quantum resources. More importantly, we demonstrate that, for arbitrary postprocessing neural functions, the VQNHE only incurs a polynomial overhead of processing time and represents the first scalable method to exponentially accelerate the VQE with nonunitary postprocessing that can be efficiently implemented in the NISQ era.
Ground-state preparation for a given Hamiltonian is a common quantum-computing task of great importance and has relevant applications in quantum chemistry, computational material modeling, and combinatorial optimization. We consider an approach to simulate dissipative non-Hermitian Hamiltonian quantum dynamics using Hamiltonian simulation techniques to efficiently recover the ground state of a target Hamiltonian. The proposed method facilitates the energy transfer by repeatedly projecting ancilla qubits to the desired state, rendering the effective non-Hermitian Hamiltonian evolution on the system qubits. To make the method more resource friendly in the noisy intermediate-scale quantum (NISQ) and early fault-tolerant era, we combine the non-Hermitian projection algorithm with multiple variational gadgets, including variational module enhancement and variational state recording, to reduce the required circuit depth and avoid the exponentially vanishing success probability for post-selections. We compare our method, the non-Hermitian-variational algorithm, with a pure variational method -- QAOA for solving the 3-SAT problem and preparing the ground state for the transverse-field Ising model. As demonstrated by numerical evidence, the non-Hermitian-variational algorithm outperforms QAOA in convergence speed with improved quantum resource efficiency.
The preparation of quantum Gibbs states is a fundamental challenge in quantum computing, essential for applications ranging from modeling open quantum systems to quantum machine learning. Building on the Meta-Variational Quantum Eigensolver framework proposed by Cervera-Lierta et al. and a problem-driven ansatz design, we introduce two meta-learning algorithms: Meta-Variational Quantum Thermalizer (Meta-VQT) and Neural Network Meta-VQT (NN-Meta VQT) for efficient thermal state preparation of parametrized Hamiltonians on Noisy Intermediate-Scale Quantum (NISQ) devices. Meta-VQT utilizes a fully quantum ansatz, while NN Meta-VQT integrates a quantum--classical hybrid architecture. Both use collective optimization over a finite set of training parameter values to prepare approximate Gibbs states at held-out parameter values within the sampled parameter domain. We validate our methods on Transverse Field Ising Models (TFIM) with up to eight qubits and on a two-qubit Heisenberg model with all field terms. Within these finite-size benchmarks, the trained models accurately prepare thermal states at test points inside the training interval. For the six and eight qubit cases of TFIM, meta-learned parameters when combined with appropriately designed ansatz serve as warm-start initializations, significantly outperforming random initializations in the optimization tasks. Furthermore, a 3 qubit Kitaev ring example showcases our algorithm's effectiveness across finite-temperature crossover regimes. Finally, we apply our algorithms to train a Quantum Boltzmann Machine (QBM) on a 2-qubit Heisenberg model with all field terms, achieving enhanced training efficiency, improved Gibbs state accuracy, and a 30-fold runtime speedup over existing techniques such as variational quantum imaginary time (VarQITE)-based QBM highlighting the practicality of meta-algorithm-based QBMs.
Abstract Variational quantum eigensolvers (VQEs) are garnering significant attention for their ability to estimate the ground-state energy of target Hamiltonians. In particular, digital-analog quantum computation (DAQC) stands out as a crucial platform for VQEs in the noisy intermediate-scale quantum era, leveraging single-qubit operations and natural time evolution governed by parameterized Hamiltonians. On the other hand, the variational quantum-neural hybrid eigensolver is also a vital technique that enhances the accuracy of estimating expectation values, utilizing parameterized quantum circuits combined with neural networks. This hybrid approach typically requires the implementation of several controlled gates before measurements and post-processing. However, implementing controlled gates within the DAQC framework poses challenges. To address this, we propose a hybrid architecture that integrates DAQC with neural networks, substituting controlled gates with the classical shadow method. Our approach maintains a polynomial measurement cost as long as the number of qubits with Pauli X or Y operators in each term of the target Hamiltonian is constant or O ( log N q ) , where N q denotes the total number of qubits. We demonstrate the efficacy of our method through numerical simulations, applying it to estimate the ground-state energy of the H2 molecule.
We introduce a general framework called neural-network- (NN) encoded variational quantum algorithms (VQAs), or NNVQA for short, to address the challenges of implementing VQAs on noisy intermediate-scale quantum (NISQ) computers. Specifically, NNVQA feeds input (such as parameters of a Hamiltonian) from a given problem to a neural network and uses its outputs to parameterize an ansatz circuit for the standard VQA. Combining the strengths of NN and parameterized quantum circuits, NNVQA can accelerate the training process of VQAs and handle a broad family of related problems with varying input parameters with the pretrained NN. To concretely illustrate the merits of NNVQA, we present results on a NN variational quantum eigensolver (VQE) for solving the ground state of parameterized XXZXXZXXZ spin models in one and two dimensions. Our results demonstrate that NNVQE is able to estimate the ground-state energies of parameterized Hamiltonians with high precision without fine tuning, and significantly reduce the overall training cost to estimate ground-state properties across the phases of the given Hamiltonian. We also employ an active learning strategy to further increase the training efficiency while maintaining prediction accuracy. These encouraging results demonstrate that NNVQAs offer an alternative hybrid quantum-classical paradigm to utilize NISQ resources for solving more realistic and challenging computational problems.
The variational quantum eigensolver is a promising way to solve the Schrödinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wave function ansatz. Inspired by the quantum neural network, we propose a new hardware heuristic ansatz where its expressibility can be improved by increasing either the depth or the width of the circuit. Such a character makes this ansatz adaptable to different hardware environments. More importantly, it provides a general framework to improve the efficiency of the quantum resource utilization. For example, on a superconducting quantum computer where circuit depth is usually the bottleneck and the qubits thus cannot be fully used, circuit depth can be significantly reduced by introducing ancilla qubits. Ancilla qubits also make the circuit less sensitive to noises in practical application. These results open a new avenue to develop practical applications of quantum computation in the NISQ era.