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arXiv:2301.01442 · Physical Review Research

Efficient quantum simulation of electron-phonon systems by variational basis state encoder

Weitang Li, Jiajun Ren, Sainan Huai, Tianqi Cai, Zhigang Shuai, Shengyu Zhang

Published Apr 21, 2023• 14 citations
arXivHTMLPDF

Abstract

Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into $N$ basis states and then encoding them with qubit computational basis. Unary encoding and binary encoding are the two most representative encoding schemes, which demand $O(N)$ and $O(logN)$ qubits as well as $O(N)$ and $O(NlogN)$ quantum gates, respectively. In this paper, we propose a variational basis state encoding algorithm that reduces the scaling of the number of qubits and quantum gates to both $O(1)$ for systems obeying the area law of entanglement entropy. The cost for the scaling reduction is a constant amount of additional measurement. The accuracy and efficiency of the approach are verified by both numerical simulation and realistic quantum hardware experiments. In particular, we find using one or two qubits for each phonon mode is sufficient to produce quantitatively correct results across weak and strong coupling regimes. Our approach paves the way for practical quantum simulation of electron-phonon systems on both near-term hardware and error-corrected quantum computers.

DOI
10.1103/physrevresearch.5.023046

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Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into NNN basis states and then encoding them with qubit computational basis. Unary encoding and binary encoding are the two most representative encoding schemes, which demand O(N)O(N)O(N) and O(logN)O(logN)O(logN) qubits as well as O(N)O(N)O(N) and O(NlogN)O(NlogN)O(NlogN) quantum gates, respectively. In this paper, we propose a variational basis state encoding algorithm that reduces the scaling of the number of qubits and quantum gates to both O(1)O(1)O(1) for systems obeying the area law of entanglement entropy. The cost for the scaling reduction is a constant amount of additional measurement. The accuracy and efficiency of the approach are verified by both numerical simulation and realistic quantum hardware experiments. In particular, we find using one or two qubits for each phonon mode is sufficient to produce quantitatively correct results across weak and strong coupling regimes. Our approach paves the way for practical quantum simulation of electron-phonon systems on both near-term hardware and error-corrected quantum computers.
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of NNN spin-orbitals into an NNN-qubit system, but many of the fermionic configurations do not respect the required conditions and symmetries of the system so the qubit Hilbert space in this case may have unphysical states and thus cannot be fully utilized. We propose a generalized qubit-efficient encoding (QEE) scheme that requires the qubit number to be only logarithmic in the number of configurations that satisfy the required conditions and symmetries. For the case of considering only the particle-conserving and singlet configurations, we reduce the qubit count to an upper bound of O(mlog2N)\mathcal{O}(m{log}_{2}N)O(mlog2​N), where mmm is the number of particles. This QEE scheme is demonstrated on an H2{\mathrm{H}}_{2}H2​ molecule in the 6-31G basis set and a LiH\mathrm{LiH}LiH molecule in the STO-3G basis set using fewer qubits than the common encoding methods. We calculate the ground-state energy surfaces using a variational quantum eigensolver algorithm with a hardware-efficient ansatz circuit. We choose to use a hardware-efficient ansatz since most of the Hilbert space in our scheme is spanned by desired configurations so a heuristic search for an eigenstate is sensible. The simulations are performed on IBM Quantum machines and the Qiskit simulator with a noise model implemented from a IBM Quantum machine. Using the methods of measurement error mitigation and error-free linear extrapolation, we demonstrate that most of the distributions of the extrapolated energies using our QEE scheme agree with the exact results obtained by Hamiltonian diagonalization in the given basis sets within chemical accuracy. Our proposed scheme and results show the feasibility of quantum simulations for larger molecular systems in the noisy intermediate-scale quantum (NISQ) era. The number of terms in the Hamiltonian has an upper bound of $\mathcal{O}(\frac{{N}^{2m+1}}{(m\ensuremath{-}1)!\phantom{\rule{0.16em}{0ex}}m!})$ for the QEE scheme while it scales as O(N4)\mathcal{O}({N}^{4})O(N4) for the Jordan-Wigner encoding scheme. Nevertheless, we present several cases where QEE is useful.
Gate-based digital quantum simulations offer an exciting new paradigm for studying the many-body physics of strongly correlated systems. In this context, electron-phonon models are challenging for qubit-only quantum simulators, as bosonic degrees of freedom require costly finite-dimensional encodings. Here, we elaborate on an alternative approach based on a digital-analog circuit QED architecture, where fermions are encoded in transmon qubits while bosons are represented directly by microwave resonators. The central building block of this framework is a qubit-resonator Rabi gate that emulates strong electron-phonon coupling and can be implemented through a sequence of resonant Jaynes-Cummings gates interleaved with layers of single-qubit rotations. Using this Rabi gate as the fundamental unitary operation, we construct quantum circuits for the Hubbard-Holstein and Yukawa-Sachdev-Ye-Kitaev models, which describe, respectively, strongly correlated electrons coupled to phonons and phonon-mediated interactions among Majorana fermions. We further demonstrate how nonclassical phonon physics and signatures of quantum chaos in these models can be probed through circuit simulations, and develop measurement and variational protocols tailored to near-term superconducting quantum hardware.
We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation for the low-energy subspace of phonons which allows an efficient simulation of the evolution operator of the electron-phonon systems. As a consequence of the Nyquist-Shannon sampling theorem, the phonons are represented with exponential accuracy on a discretized Hilbert space with a size that increases linearly with the cutoff of the maximum phonon number. The additional number of qubits required by the presence of phonons scales linearly with the size of the system. The additional circuit depth is constant for systems with finite-range electron-phonon and phonon-phonon interactions and linear for long-range electron-phonon interactions. Our algorithm for a Holstein polaron problem was implemented on an Atos quantum learning machine quantum simulator employing the quantum phase estimation method. The energy and the phonon number distribution of the polaron state agree with exact diagonalization results for weak, intermediate, and strong electron-phonon coupling regimes.
Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy Intermediate Scale Quantum (NISQ) era of quantum computing, however, quantum resources are limited and thus quantum algorithms utilizing such resources efficiently are highly coveted. We present a resource-efficient quantum algorithm for bosonic ground and excited state computations using the Variational Quantum Eigensolver algorithm with the Unitary Coupled Cluster ansatz. The algorithm is based on two quantum resource reduction strategies, consisting of a selective Hamming truncation of the encoded qubit Hilbert space along with a qubit ground state encoding protocol. Our algorithm proves to significantly increase accuracy with a simultaneous reduction of required quantum resources compared to current approaches. Furthermore, the selective Hamming truncation of our algorithm presents a versatile method to tailor the utilized quantum resources of a quantum computer depending on the hardware parameters. Finally, our work may contribute to shortening the route to achieve a practical quantum advantage in bosonic quantum simulations. The study of vibrational properties of molecular systems is crucial in a variety of contexts, such as spectroscopy, fluorescence, chemical reaction dynamics and transport properties. Thus, our algorithm provides a resource-efficient flexible approach to study such applications in the context of quantum computational chemistry on quantum computers.
Due to the limitations of present-day quantum hardware, it is especially critical to design algorithms that make the best possible use of available resources. When simulating quantum many-body systems on a quantum computer, straightforward encodings that transform many-body Hamiltonians into qubit Hamiltonians use NNN of the available basis states of an NNN-qubit system, whereas 2N{2}^{N}2N are in theory available. We explore an efficient encoding that uses the entire set of basis states, where terms in the Hamiltonian are mapped to qubit operators with a Hamiltonian that acts on the basis states in Gray code order. This encoding is applied to the commonly studied problem of finding the ground-state energy of a deuteron with a simulated variational quantum eigensolver (VQE). It is compared to a standard ``one-hot'' encoding, and various trade-offs that arise are analyzed. The energy distribution of VQE solutions has smaller variance than the one obtained by the one-hot encoding even in the presence of simulated hardware noise, despite an increase in the number of measurements. The reduced number of qubits and a shorter-depth variational Ansatz enables the encoding of larger problems on current-generation machines. This encoding also demonstrates improvements for simulating time evolution of the same system, producing circuits for the evolution operators with reduced depth and roughly half the number of gates compared to a one-hot encoding.
Quantum error correction is vital for implementing universal quantum computing. A key component is the encoding circuit that maps a product state of physical qubits into the encoded multipartite entangled logical state. Known methods are typically not ``optimal'' either in terms of the circuit depth (and therefore the error burden) or the specifics of the target platform, i.e., the native gates and topology of a system. This work introduces a variational compiler for efficiently finding the encoding circuit of general quantum error-correcting codes with given quantum hardware. Focusing on the noisy intermediate-scale quantum regime, we show how to systematically compile the circuit following an optimizing process seeking to minimize the number of noisy operations that are allowed by the noisy quantum hardware or to obtain the highest fidelity of the encoded state with noisy gates. We demonstrate our method by deriving efficient encoders for logic states of the five-qubit code and the seven-qubit Steane code. We describe ways to augment the discovered circuits with error detection. Our method is applicable quite generally for compiling the encoding circuits of quantum error-correcting codes.