We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-term noisy quantum hardware. Contrary to variational quantum algorithms, PQE optimizes a trial state using residuals (projections of the Schrödinger equation) rather than energy gradients. We show that the residuals may be evaluated by simply measuring two energy expectation values per element. We also introduce a selected variant of PQE (SPQE) that uses an adaptive ansatz built from arbitrary-order particle-hole operators, offering an alternative to gradient-based selection procedures. PQE and SPQE are tested on a set of molecular systems covering both the weak and strong correlation regimes, including hydrogen clusters with 4-10 atoms and the BeH$_2$ molecule. When employing a fixed ansatz, we find that PQE can converge disentangled (factorized) UCC wave functions to essentially identical energies as variational optimization while requiring fewer computational resources. A comparison of SPQE and adaptive variational quantum algorithms shows that - for ansätze containing the same number of parameters - the two methods yield results of comparable accuracy. Finally, we show that SPQE performs similar to, and in some cases, better than selected configuration interaction and the density matrix renormalization group on 1-3 dimensional strongly correlated H$_{10}$ systems in terms of energy accuracy for a given number of variational parameters.
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of industrially relevant sizes, among which the choice of the ansatz for the molecular wavefunction plays a crucial role. In this work, we push forward the capabilities of adaptive variational algorithms (ADAPT-VQE) by demonstrating that the measurement overhead can be significantly reduced via adding multiple operators at each step while keeping the ansatz compa…
Variational quantum eigensolver (VQE) is promising to show quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially the physical noise on realistic quantum computers. We study systematically the effect of noise for the VQE algorithm, by performing numerical simulations with various local noise models, including the amplitude damping, dephasing, and depolarizing noise. We show that the ground state energy will deviate from the exact value as the noise probability increase and normally noise will accumulate as…
The recently developed Projective Quantum Eigensolver (PQE) has been demonstrated as an elegant methodology to compute the ground state energy of molecular systems in Noisy Intermdiate Scale Quantum (NISQ) devices. The iterative optimization of the ansatz parameters involves repeated construction of residues on a quantum device. The quintessential pattern of the iteration dynamics, when projected as a time discrete map, suggests a hierarchical structure in the timescale of convergence, effectively partitioning the parameters into two distinct classes. In this work, we have exploited the collec…
Projective Quantum Eigensolver via Adiabatically Decoupled Subsystem Evolution: a Resource Efficient Approach to Molecular Energetics in Noisy Quantum Computers
Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms that employ both quantumand classical computation allow to perform quantum simulation. Among these algorithms, the Variational Quantum Eigensolver algorithm has permitted to explore the electronic structure of simple atoms and molecules by exploiting the Rayleigh Ritz variational principle. In this work we provide the implementation of the VQE algorithm for…
The variational quantum eigensolver (VQE) is one of the most representative quantum algorithms in the noisy intermediate-size quantum (NISQ) era, and is generally speculated to deliver one of the first quantum advantages for the ground-state simulations of some non-trivial 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 f…
State Specific Measurement Protocols for the Variational Quantum Eigensolver
Institute for Computer Science, University of Augsburg（奥格斯堡大学计算机科学研究所）；Center for Advanced Analytics and Predictive Sciences, University of Augsburg（奥格斯堡大学高级分析与预测科学中心）
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy of a hydrogen molecular cation, H$_2^+$, is not possible for a general VQE protocol because the calculation will invariably collapse to a lower energy of the corresponding neutral form, H$_2$. The origin of the problem is that VQE effectively performs an unconstrained energy optimization in the Fock space of the original electronic problem. We show how this…
To obtain estimates of electronic energies, the Variational Quantum Eigensolver (VQE) technique performs separate measurements for multiple parts of the system Hamiltonian. Current quantum hardware is restricted to projective single-qubit measurements, and thus, only parts of the Hamiltonian which form mutually qubit-wise commuting groups can be measured simultaneously. The number of such groups in the electronic structure Hamiltonians grows as $N^4$, where $N$ is the number of qubits, and thus puts serious restrictions on the size of the systems that can be studied. Using a partitioning of th…
The capacity for solving eigenstates with a quantum computer is key for ultimately simulating physical systems. Here we propose inverse iteration quantum eigensolvers, which exploit the power of quantum computing for the classical inverse power iteration method. A key ingredient is constructing an inverse Hamiltonian as a linear combination of coherent Hamiltonian evolution. We first consider a continuous-variable quantum mode (qumode) for realizing such a linear combination as an integral, with weights being encoded into a qumode resource state. We demonstrate the quantum algorithm with numer…
Solving the electronic structure problem using the Variational Quantum Eigensolver (VQE) technique involves measurement of the Hamiltonian expectation value. Current hardware can perform only projective single-qubit measurements, and thus, the Hamiltonian expectation value is obtained by measuring parts of the Hamiltonian rather than the full Hamiltonian. This restriction makes the measurement process inefficient because the number of terms in the Hamiltonian grows as $O(N^4)$ with the size of the system, $N$. To optimize VQE measurement one can try to group as many Hamiltonian terms as possib…
The variational quantum-classical algorithms are the most promising approach for achieving quantum advantage on near-term quantum simulators. Among these methods, the variational quantum eigensolver has attracted a lot of attention in recent years. While it is very effective for simulating the ground state of many-body systems, its generalization to excited states becomes very resource demanding. Here, we show that this issue can significantly be improved by exploiting the symmetries of the Hamiltonian. The improvement is even more effective for higher energy eigenstates. We introduce two meth…
We compute the low-lying spectrum of 4D SU(2) Yang-Mills in a finite volume using quantum simulations. In contrast to small-volume lattice truncations of the Hilbert space, we employ toroidal dimensional reduction to the ``femtouniverse" matrix quantum mechanics model. In this limit the theory is equivalent to the quantum mechanics of three interacting particles moving inside a 3-ball with certain boundary conditions. We use the variational quantum eigensolver and quantum subspace expansion techniques to compute the string tension to glueball mass ratio near the small/large-volume transition p…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz construction, time evolution, and state-vector simulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms including (but not limited to): variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, quantum Krylov …
We propose a divide-and-conquer method for the quantum-classical hybrid algorithm to solve larger problems with small-scale quantum computers. Specifically, we concatenate a variational quantum eigensolver (VQE) with a reduction in the system dimension, where the interactions between divided subsystems are taken as an effective Hamiltonian expanded by the reduced basis. Then the effective Hamiltonian is further solved by VQE, which we call deep VQE. Deep VQE allows us to apply quantum-classical hybrid algorithms on small-scale quantum computers to large systems with strong intra-subsystem inte…
Standard projective measurements represent a subset of all possible measurements in quantum physics, defined by positive-operator-valued measures. We study what quantum measurements are projective simulable, that is, can be simulated by using projective measurements and classical randomness. We first prove that every measurement on a given quantum system can be realised by classical processing of projective measurements on the system plus an ancilla of the same dimension. Then, given a general measurement in dimension two or three, we show that deciding whether it is projective-simulable can b…
A process of preparation, transmission and subsequent projective measurement of a qubit can be simulated by a classical model with only two bits of communication and some amount of shared randomness. However no model for n qubits with a finite amount of classical communication is known at present. A lower bound for the communication cost can provide useful hints for a generalization. It is known for example that the amount of communication must be greater than c 2^n, where c~0.01. The proof uses a quite elaborate theorem of communication complexity. Using a mathematical conjecture known as the…
The analogy between quantum chemistry and light-front quantum field theory, first noted by Kenneth G. Wilson, serves as motivation to develop light-front quantum simulation of quantum field theory. We demonstrate how calculations of hadron structure can be performed on Noisy Intermediate-Scale Quantum devices within the Basis Light-Front Quantization framework. We calculate the light-front wave functions of pions using an effective light-front Hamiltonian in a basis representation on a current quantum processor. We use the Variational Quantum Eigensolver to find the ground state energy and wav…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE algorithm for simulating extended systems. However, the numerical study of an one-dimensional (1D) infinite hydrogen chain using existing VQE algorithms shows a remarkable deviation of the ground state energy with respect to the exact full configuration interaction (FCI) result. Here, we present two schemes to improve the accuracy of quantum simulations for ex…
We report an alternative scheme for implementing generalized quantum measurements that does not require the usage of auxiliary system. Our method utilizes solely: (a) classical randomness and post-processing, (b) projective measurements on a relevant quantum system and (c) postselection on non-observing certain outcomes. The scheme implements arbitrary quantum measurement in dimension $d$ with the optimal success probability $1/d$. We apply our results to bound the relative power of projective and generalised measurements for unambiguous state discrimination. Finally, we test our scheme experi…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum Eigensolver (VQE) has been implemented to study molecules and condensed matter systems on small size quantum computers. Condensed matter systems described by the Hubbard model exhibit a rich phase diagram alongside exotic states of matter. In this manuscript, we try to answer the question: how much of the underlying physics of a 1D Hubbard chain is described …
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）
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible. While variational quantum eigensolver (VQE) algorithms may already turn noisy intermediate scale quantum (NISQ) devices into useful machines, one has to make all efforts to use the scarce quantum resources as efficiently as possible. We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques f…
What classical resources are required to simulate quantum correlations? For the simplest and most important case of local projective measurements on an entangled Bell pair state, we show that exact simulation is possible using local hidden variables augmented by just one bit of classical communication. Certain quantum teleportation experiments, which teleport a single qubit, therefore admit a local hidden variables model.
We present a suite of "holographic" quantum algorithms for efficient ground-state preparation and dynamical evolution of correlated spin-systems, which require far-fewer qubits than the number of spins being simulated. The algorithms exploit the equivalence between matrix-product states (MPS) and quantum channels, along with partial measurement and qubit re-use, in order to simulate a $D$-dimensional spin system using only a ($D$-1)-dimensional subset of qubits along with an ancillary qubit register whose size scales logarithmically in the amount of entanglement present in the simulated state.…
It is known that quantum correlations exhibited by a maximally entangled qubit pair can be simulated with the help of shared randomness, supplemented with additional resources, such as communication, post-selection or non-local boxes. For instance, in the case of projective measurements, it is possible to solve this problem with protocols using one bit of communication or making one use of a non-local box. We show that this problem reduces to a distributed sampling problem. We give a new method to obtain samples from a biased distribution, starting with shared random variables following a unif…
