Matrix product state on a quantum computer

Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver (VQE) is a promising heuristic quantum algorithm to solve real world quantum chemistry problems on near-term noisy quantum computers. Here we propose a highly parallelizable classical simulator for VQE based on the matrix product state representation of quantum state, which significantly extend the simulation range of the existing simulators. Our simulator seamlessly integrates the quantum circuit evolution into the classical auto-differentiation framework, thus the gradients could be computed efficiently similar to the classical deep neural network, with a scaling that is independent of the number of variational parameters. As applications, we use our simulator to study commonly used small molecules such as HF, HCl, LiH and H2O, as well as larger molecules CO2, BeH2 and H4 with up to 40 qubits. The favorable scaling of our simulator against the number of qubits and the number of parameters could make it an ideal testing ground for near-term quantum algorithms and a perfect benchmarking baseline for oncoming large scale VQE experiments on noisy quantum computers.

Quantum computing is attracting more and more attention in material and biological science. In the noisy intermediate-scale quantum (NISQ) computing era, the variational quantum eigensolver (VQE) is expected as an effective method to solve quantum chemistry problems which has potential quantum advantage. Classically simulating quantum algorithms plays a critical role in algorithmic development and the validation of noisy quantum devices before large-scale, fully fault-tolerant quantum computers are developed. However, most existing simulators are based on the state vector or density matrix representation of the quantum state which is faced with the memory bottleneck due to the exponential growth of memory requirement as the number of qubits increases. In this work, we present a VQE simulator based on the matrix product states (MPS) method from quantum many-body physics, and a detailed study of our MPS-VQE simulator in quantum chemistry applications. The memory requirement of MPS-VQE grows only polynomially and we demonstrate that accurate results can be obtained despite the truncation of the smallest singular values during the algorithm. A distributed parallelization scheme is also presented for massively parallel computer systems, and different implementations of the parallelization scheme based on the Julia language are benchmarked which demonstrate the efficiency and scalability of our method. Our method could open a new avenue towards large-scale classical simulation of quantum computational chemistry.

MPS-VQE: A variational quantum computational chemistry simulator with matrix product states

Vehicle Routing Problem (VRP) is considered one of the most challenging problems with application in several domains, including transportation and logistics distribution. VRP is known to be NP-Hard problem. Several algorithms have been proposed to solve VRP in polynomial time. However, these algorithms are inefficient if the VRP instance increases. Recently, researchers investigated how quantum computing can be used to solve VRP. In particular, two promising variational quantum algorithms have been studied, i.e., Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA). In this paper, we implement both algorithms on IBM Qiskit and compare their evaluation in solving several instances of VRP. We observe that current Noisy-Intermediate Scale Quantum (NISQ) devices cannot solve VRP instances beyond 5 nodes and 2 vehicles. Furthermore, we observe that classical optimizers still provide better results. However, we believe that with the rapid advancement of quantum computing manufacturing, VQE and QAOA can provide better performance as compared to classical computing,

Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that tackles the molecular groundstate problem and is regarded as one of the flagships of quantum computing. Yet, to date, only very small molecules were computed via VQE, due to high noise levels in current quantum devices. Here we present an alternative variational quantum scheme that requires significantly less qubits than VQE. The reduction in the qubit number allows for shallower circuits to be sufficient, rendering the method more resistant to noise. The proposed algorithm, termed variational quantum selected-configuration-interaction (VQ-SCI), is based on: (a) representing the target groundstate as a superposition of Slater determinant configurations, encoded directly upon the quantum computational basis states; and (b) selecting a-priory only the most dominant configurations. This is demonstrated through a set of groundstate calculations of the H2, LiH, BeH2, H2O, NH3 and C2H4 molecules in the sto-3g basis set, performed on IBM quantum devices. We show that the VQ-SCI reaches the full configuration interaction energy within chemical accuracy using the lowest number of qubits reported to date. Moreover, when the SCI matrix is generated ‘on the fly’, the VQ-SCI requires exponentially less memory than classical SCI methods. This offers a potential remedy to a severe memory bottleneck problem in classical SCI calculations. Finally, the proposed scheme is general and can be straightforwardly applied for finding the groundstate of any Hermitian matrix, outside the chemical context.

Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.

Variational techniques have long been at the heart of atomic, solid-state, and many-body physics. They have recently extended to quantum and classical machine learning, providing a basis for representing quantum states via neural networks. These methods generally aim to minimize the energy of a given ansätz, though open questions remain about the expressivity of quantum and classical variational ansätze. The connection between variational techniques and quantum computing, through variational quantum algorithms, offers opportunities to explore the quantum complexity of classical methods. We demonstrate how the concept of non-stabilizerness, or magic, can create a bridge between quantum information and variational techniques and we show that energy accuracy is a necessary but not always sufficient condition for accuracy in non-stabilizerness. Through systematic benchmarking of neural network quantum states, matrix product states, and variational quantum methods, we show that while classical techniques are more accurate in non-stabilizerness, not accounting for the symmetries of the system can have a severe impact on this accuracy. Our findings form a basis for a universal expressivity characterization of both quantum and classical variational methods.

The calculation of non-covalent interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, the use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we present a quantum extended random-phase approximation (ERPA) treatment of the SAPT second-order induction and dispersion terms, including exchange counterparts. Together with previous work on first-order terms (Chem. Sci., 2022, 13, 3094), this provides a recipe for complete SAPT(VQE) interaction energies up to second order, which is a well established truncation. The SAPT interaction energy terms are computed as first-level observables with no subtraction of monomer energies invoked, and the only quantum observations needed are the VQE one- and two-particle density matrices. We find empirically that SAPT(VQE) can provide accurate interaction energies even with coarsely optimized, low circuit depth wavefunctions from a quantum computer, simulated through ideal statevectors. The errors of the total interaction energy are orders of magnitude lower than the corresponding VQE total energy errors of the monomer wavefunctions. In addition, we present heme-nitrosyl model complexes as a system class for near term quantum computing simulations. They are strongly correlated, biologically relevant and difficult to simulate with classical quantum chemical methods. This is illustrated with density functional theory (DFT) as the predicted interaction energies exhibit a strong sensitivity with respect to the choice of functional. Thus, this work paves the way to obtain accurate interaction energies on a NISQ-era quantum computer with few quantum resources. It is the first step in alleviating one of the major challenges in quantum chemistry, where in-depth knowledge of both the method and system is required a priori to reliably generate accurate interaction energies.

The fidelity susceptibility and trace distance in the valence‐bond‐solid (VBS) transition of a quantum mixed spin chain is investigated, which consists of unit cells arrayed as 1/2‐1/2‐1‐1 with alternating Heisenberg antiferromagnetic exchange couplings, by using the density matrix renormalization group (DMRG) method in the matrix product state (MPS) form. It is observed that the fidelity susceptibility and the first derivative of the trace distance display explicit divergence near the quantum critical point. The information about the quantum criticality, such as the quantum critical point and correlation length critical exponent, is extracted from the finite size scaling behaviors. The obtained quantum critical point is more accurate than previous work, and the existence of the scaling function of the trace distance near the critical point is observed numerically for the first time. In addition, it is also found that the trace distance between two sites can supplement the VBS picture for describing the change of the ground state as the control parameter is varied through the quantum critical point.

The density-matrix renormalization group (DMRG) method has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. The DMRG is a method that shares features of a renormalization group procedure (which here generates a flow in the space of reduced density operators) and of a variational method that operates on a highly interesting class of quantum states, so-called matrix product states (MPSs). The DMRG method is presented here entirely in the MPS language. While the DMRG generally fails in larger two-dimensional systems, the MPS picture suggests a straightforward generalization to higher dimensions in the framework of tensor network states. The resulting algorithms, however, suffer from difficulties absent in one dimension, apart from a much more unfavourable efficiency, such that their ultimate success remains far from clear at the moment.

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 circuit depth increase. We build a noise model to capture the noise in a real quantum computer. Our numerical simulation is consistent with the quantum experiment results on IBM Quantum computers through Cloud. Our work sheds new light on the practical research of noisy VQE. The deep understanding of the noise effect of VQE may help to develop quantum error mitigation techniques on near team quantum computers.

The term Tensor Network States (TNS) refers to a number of families of states that represent different ans\"atze for the efficient description of the state of a quantum many-body system. Matrix Product States (MPS) are one particular case of TNS, and have become the most precise tool for the numerical study of one dimensional quantum many-body systems, as the basis of the Density Matrix Renormalization Group method. Lattice Gauge Theories (LGT), in their Hamiltonian version, offer a challenging scenario for these techniques. While the dimensions and sizes of the systems amenable to TNS studies are still far from those achievable by 4-dimensional LGT tools, Tensor Networks can be readily used for problems which more standard techniques, such as Markov chain Monte Carlo simulations, cannot easily tackle. Examples of such problems are the presence of a chemical potential or out-of-equilibrium dynamics. We have explored the performance of Matrix Product States in the case of the Schwinger model, as a widely used testbench for lattice techniques. Using finite-size, open boundary MPS, we are able to determine the low energy states of the model in a fully non-perturbative manner and to accurately extract the mass spectrum. In this work we extend the analysis to the determination of the chiral condensate, both for massless and massive fermions. The method allows for accurate finite size and continuum limit extrapolations and produces remarkably precise results, thus showing the feasibility of these techniques for gauge theory problems.

We propose a variational quantum eigensolver (VQE) algorithm that uses a fault-tolerant (FT) gate-set, and is hence suitable for implementation on a future error-corrected quantum computer. VQE quantum circuits are typically designed for near-term, noisy quantum devices and have continuously parameterized rotation gates as the central building block. On the other hand, an FT quantum computer (FTQC) can only implement a discrete set of logical gates, such as the so-called Clifford+T gates. We show that the energy minimization of VQE can be performed with such an FT discrete gate-set, where we use the Ross–Selinger algorithm to transpile the continuous rotation gates to the error-correctable Clifford+T gate-set. We find that there is no loss of convergence when compared to the one of parameterized circuits if an adaptive accuracy of the transpilation is used in the VQE optimization. State preparation with VQE requires only a moderate number of T-gates, depending on the system size and transpilation accuracy. We demonstrate these properties on emulators for two prototypical spin models with up to 16 qubits. This is a promising result for the integration of VQE and more generally variational algorithms in the emerging FT setting, where they can form building blocks of the general quantum algorithms that will become accessible in an FTQC.

In-depth theoretical and practical research is nowadays being performed on variational quantum algorithms (VQAs), which have the potential to surpass traditional, classical, algorithms on a variety of problems, in physics, chemistry, biology, and optimization. Because they are hybrid quantum-classical algorithms, it takes a certain set of optimal conditions for their full potential to be exploited. For VQAs, the construction of an appropriate ansatz in particular is crucial, since it lays the ground for efficiently solving the particular problem being addressed. To prevent severe negative effects that hamper quantum computation, the substantial noise, together with the structural limitations, characteristic of currently available devices must be also taken into consideration while building the ansatz. In this work the effect of the quantum hardware structure, namely the topological properties emerging from the couplings between the physical qubits and the basis gates of the device itself, on the performances of VQAs is addressed. Specifically, it is here experimentally shown that a complex connectivity in the ansatz, albeit being beneficial for exploring wider sets of solutions, introduces an overhead of gates during the transpilation on a quantum computer that increases the overall error rate, thus undermining the quality of the training. It is hence necessary, when implementing a variation quantum learning algorithm, to find the right balance between a sufficiently parametrized ansatz and a minimal cost in terms of resources during transpilation. Moreover, the experimental finding allows to construct a heuristic metric function, which aids the decision-making process on the best possible ansatz structure to be deployed on a given quantum hardware, thus fostering a more efficient application of VQAs in realistic situations. The experiments are performed on two widely used variational algorithms, the VQE (variational quantum eigensolver) and the VQC (variational quantum classifier), both tested on two different problems, the first on the Markowitz portfolio optimization using real-world financial data, and the latter on a classification task performed on the Iris dataset.

Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, the quantum resource is too scarce to support these explorations. Therefore, it is valuable to emulate quantum computing on classical computers for developing quantum algorithms and validating quantum hardware. However, existing simulators mostly suffer from the memory bottleneck so developing the approaches for large-scale quantum chemistry calculations remains challenging. Here we demonstrate a high-performance and massively parallel variational quantum eigensolver (VQE) simulator based on matrix product states, combined with embedding theory for solving large-scale quantum computing emulation for quantum chemistry on HPC platforms. We apply this method to study the torsional barrier of ethane and the quantification of the protein–ligand interactions. Our largest simulation reaches 1000 qubits, and a performance of 216.9 PFLOP/s is achieved on a new Sunway supercomputer, which sets the state-of-the-art for quantum computing emulation for quantum chemistry.