Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton, Filip Wudarski, Miroslav Urbanek, Diptarka Hait, Martin Head-Gordon, K. Birgitta Whaley, Jonathan Mous… 展开作者
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton, Filip Wudarski, Miroslav Urbanek, Diptarka Hait, Martin Head-Gordon, K. Birgitta Whaley, Jonathan Moussa, Nathan Wiebe, Wibe A. de Jong, Norm M. Tubman
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-term hardware. We derive the theoretical ground on which the approach stands, and demonstrate that it provides one of the most compact variational expansions to date for solving strongly correlated Hamiltonians. At the center of VQPE lies a set of equations, with a simple geometrical interpretation, which provides conditions for the time evolution grid in order to decouple eigenstates out of the set of time evolved expansion states, and connects the method to the classical filter diagonalization algorithm. Further, we introduce what we call the unitary formulation of VQPE, in which the number of matrix elements that need to be measured scales linearly with the number of expansion states, and we provide an analysis of the effects of noise which substantially improves previous considerations. The unitary formulation allows for a direct comparison to iterative phase estimation. Our results mark VQPE as both a natural and highly efficient quantum algorithm for ground and excited state calculations of general many-body systems. We demonstrate a hardware implementation of VQPE for the transverse field Ising model. Further, we illustrate its power on a paradigmatic example of strong correlation (Cr2 in the SVP basis set), and show that it is possible to reach chemical accuracy with as few as ~50 timesteps.
A key requirement to perform simulations of large quantum systems on near-term quantum hardware is the design of quantum algorithms with short circuit depth that finish within the available coherence time. A way to stay within the limits of coherence is to reduce the number of gates by implementing a gate set that matches the requirements of the specific algorithm of interest directly in hardware. Here, we show that exchange-type gates are a promising choice for simulating molecular eigenstates on near-term quantum devices since these gates preserve the number of excitations in the system. Com…
We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to…
A penalty-free quantum algorithm to find energy eigenstates
National University of Singapore（新加坡国立大学）；Centre for Quantum Technologies, National University of Singapore（新加坡国立大学量子技术中心）；Department of Physics, National University of Singapore（新加坡国立大学物理系）
We introduce a new statistical and variational approach to the phase estimation algorithm (PEA). Unlike the traditional and iterative PEAs which return only an eigenphase estimate, the proposed method can determine any unknown eigenstate-eigenphase pair from a given unitary matrix utilizing a simplified version of the hardware intended for the Iterative PEA (IPEA). This is achieved by treating the probabilistic output of an IPEA-like circuit as an eigenstate-eigenphase proximity metric, using this metric to estimate the proximity of the input state and input phase to the nearest eigenstate-eig…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms. Inelastic neutron scattering is the technique of choice to probe them, characterizing molecular eigenstates on atomic scales. However, although large magnetic molecules can be controllably synthesized, simulating their dynamics and interpreting spectroscopic measurements is challenging because of the exponential scaling of the required resources on a classica…
Digital Simulation of Non-Hermitian Knotted Bands on Quantum Hardware
National University of Singapore（新加坡国立大学）；A*STAR Quantum Innovation Centre (Q.InC), Agency for Science, Technology and Research (A*STAR)（科技研究局量子创新中心）；School of Physical and Mathematical Sciences, Nanyang Technological University（南洋理工大学物理与数学科学学院）；Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR)（科技研究局生物信息学研究所）；Centre for Quantum Technologies, National University of Singapore（新加坡国立大学量子技术中心）
Quantum Spectral Authentication: Entity Authentication and Key Derivation from a Hidden Eigenstate of a Public Unitary Challenge
University of Technology Sydney（悉尼科技大学）；Centre for Quantum Software and Information, University of Technology Sydney（悉尼科技大学量子软件与信息中心）；Data61, CSIRO（CSIRO数据六一分部）；Institute of Computer Science, Polish Academy of Sciences（波兰科学院计算机科学研究所）
Imaginary Time Spectral Transforms for Excited State Preparation
IBM Quantum, IBM Research Europe（IBM量子，IBM欧洲研究院）；University of Southampton（南安普顿大学）；The Hartree Centre, STFC（哈特里中心，STFC）；Yusuf Hamied Department of Chemistry, University of Cambridge（剑桥大学尤素夫·哈米德化学系）；Clarendon Laboratory, University of Oxford（牛津大学克拉伦登实验室）；SUPA, School of Physics and Astronomy, University of Edinburgh（爱丁堡大学物理与天文学学院，SUPA）
Variational quantum eigensolver (VQE) is an appealing candidate for the application of near-term quantum computers. A technique introduced in [Higgot et al., Quantum 3, 156 (2019)], which is named variational quantum deflation (VQD), has extended the ability of the VQE framework for finding excited states of a Hamiltonian. However, no method to evaluate transition amplitudes between the eigenstates found by the VQD without using any costly Hadamard-test-like circuit has been proposed despite its importance for computing properties of the system such as oscillator strengths of molecules. Here w…
Quantum Computing and Error Mitigation with Deep Learning for Frenkel Excitons
University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）；IBM Research Almaden Lab（IBM阿尔马登研究中心）；Materials Research Laboratory, University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校材料研究实验室）；National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校国家超级计算应用中心）
Optimizing Unitary Coupled Cluster Wave Functions on Quantum Hardware: Error Bound and Resource-Efficient Optimizer
Eviden Quantum Lab（Eviden量子实验室）；Centre for Quantum Technologies, National University of Singapore（新加坡国立大学量子技术中心）；École Polytechnique, I.P. Paris（巴黎理工学院高等师范学校）；MajuLab, CNRS–UCA-SU-NUS-NTU International Joint Research Laboratory（MajuLab，CNRS-南法大学-苏黎世联邦理工学院-新加坡国立大学-南洋理工大学国际联合研究实验室）
Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed remarkable growth, notwithstanding the limitations of existing quantum hardware, especially as a tool for electronic structure computations in molecules. In this review, we provide a self-contained introduction to emerging algorithms for the simulation of Hamiltonian dynamics and eigenstates, with emphasis on their applications to the electronic structure in molec…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the Ising Hamiltonian whereas the electronic Hamiltonian could not be mapped to the Ising form without exponential growth of the Ising Hamiltonian with the size of the system [J. Phys. Chem. B 122, 3384 (2018)]. Here we propose a novel mixed discrete-continuous optimization algorithm, which finds the lowest eigenstate of the qubit coupled cluster (QCC) method usin…
Applications of the Quantum Phase Difference Estimation Algorithm to the Excitation Energies in Spin Systems on a NISQ Device
TCG Centres for Research and Education in Science and Technology（TCG科学技术研究中心与教育学院）；Indian Institute of Technology Tirupati（蒂鲁帕提印度理工学院）；Keio University（庆应义塾大学）；Tokyo Institute of Technology（东京工业大学）
Time evolution and scattering simulation in phenomenological models are of great interest for testing and validating the potential for near-term quantum computers to simulate quantum field theories. Here, we simulate one-particle propagation and two-particle scattering in the one-dimensional transverse Ising model for 3 and 4 spatial sites with periodic boundary conditions on a quantum computer. We use the quantum Lanczos algorithm to obtain all energy levels and corresponding eigenstates of the system. We simplify the quantum computation by taking advantage of the symmetries of the system. Th…
We formulate and analyze a double-slit proposal for quantum annealing, which involves observing the probability of finding a two-level system (TLS) undergoing evolution from a transverse to a longitudinal field in the ground state at the final time $t_f$. We demonstrate that for annealing schedules involving two consecutive diabatic transitions, an interference effect is generated akin to a double-slit experiment. The observation of oscillations in the ground state probability as a function of $t_f$ (before the adiabatic limit sets in) then constitutes a sensitive test of coherence between ene…
Light-matter interaction, and the understanding of the fundamental physics behind, is the scenario of emerging quantum technologies. Solid state devices allow the exploration of new regimes where ultrastrong coupling (USC) strengths are comparable to subsystem energies, and new exotic phenomena like quantum phase transitions and ground-state entanglement occur. While experiments so far provided only spectroscopic evidence of USC, we propose a new dynamical protocol for detecting virtual photon pairs in the dressed eigenstates. This is the fingerprint of the violated conservation of the number …
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state energy of molecules on near-term quantum computers. However, calculating excited state energies has attracted comparatively less attention, and it is currently unclear what the optimal method is. We introduce a low depth, variational quantum algorithm to sequentially calculate the excited states of general Hamiltonians. Incorporating a recently proposed techniqu…
The state-of-the-art quantum computing hardware has entered the noisy intermediate-scale quantum (NISQ) era. Having been constrained by the limited number of qubits and shallow circuit depth, NISQ devices have nevertheless demonstrated the potential of applications on various subjects. One example is the variational quantum eigensolver (VQE) that was first introduced for computing ground states. Although VQE has now been extended to the study of excited states, the algorithms previously proposed involve a recursive optimization scheme which requires many extra operations with significantly dee…
Correcting errors in real time is essential for reliable large-scale quantum computations. Realizing this high-level function requires a system capable of several low-level primitives, including single-qubit and two-qubit operations, mid-circuit measurements of subsets of qubits, real-time processing of measurement outcomes, and the ability to condition subsequent gate operations on those measurements. In this work, we use a ten qubit QCCD trapped-ion quantum computer to encode a single logical qubit using the $[[7,1,3]]$ color code, first proposed by Steane~\cite{steane1996error}. The logical…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity; however, existing quantum algorithms based on the split-operator techniques require large-scale fault-tolerant quantum computers that remain elusive in the near future. Here we present variational simulations of real-space quantum dynamics suitable for implementation in Noisy Intermediate-Scale Quantum (NISQ) devices. The Hamiltonian is first encoded onto qub…
Hamiltonian-reconstruction distance as a success metric for the Variational Quantum Eigensolver
School of Applied and Engineering Physics, Cornell University（康奈尔大学应用工程物理学院）；Laboratory of Atomic and Solid State Physics, Cornell University（康奈尔大学原子与固态物理实验室）；Kavli Institute at Cornell for Nanoscale Science, Cornell University（康奈尔大学卡弗里纳米科学研究所）
