Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave function based methods, significant computational effort is involved. Because the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size in mean-field type approaches such as Hartree-Fock and density functional theory and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers and, more specifically, quantum annealers. Our proposed approach is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performed with quantum annealing on D-Wave's new Advantage quantum computer are compared with results obtained with classical simulated annealing, further highlighting some problems of the proposed method. We also suggest alternative methods that could lead to a more efficient QUBO-based density matrix construction.
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave function based methods, significant computational effort is involved. Because the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size in mean-field type approaches such as Hartree-Fock and density functional theory and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers and, more specifically, quantum annealers. Our proposed approach is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performed with quantum annealing on D-Wave's new Advantage quantum computer are compared with results obtained with classical simulated annealing, further highlighting some problems of the proposed method. We also suggest alternative methods that could lead to a more efficient QUBO-based density matrix construction.
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave functions based methods, yet significant computational effort is involved. Since the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size, and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers, and more specifically, quantum annealers. The method hereby proposed is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performing Quantum Annealing with the D-Wave's new Advantage quantum processing units is compared with classical Simulated annealing, further highlighting some problems of the proposed method. We also show some alternative methods that could lead to a better performance of the density matrix construction.
Quantum optimization shows significant potential in tackling complex combinatorial challenges, prompting our research exploration into the domain of quantum computing to address the Bin Packing Problem (BPP) through Quadratic Unconstrained Binary Optimization (QUBO) formulations. This work-in-progress paper outlines our proposal for a thorough study that encompasses classical bin packing formulations, initiating with the Mixed Integer Linear Program, followed by a comparative analysis of the corresponding QUBO representations, and adopting a structured approach of Quantum Annealing on the D-Wave machine. While our work is still in progress, continuous comparative analyses are being conducted to evaluate various QUBO formulations, derived from diverse classical bin packing models, aiming to identify the most efficient QUBO for addressing the BPP. On another front, efforts are dedicated to refining the solution process further, with a focus on enhancing the precision of the selected QUBO formulation.
The most advanced D-Wave Advantage quantum annealer has 5000+ qubits, however, every qubit is connected to a small number of neighbors. As such, implementation of a fully-connected graph results in an order of magnitude reduction in qubit count. To compensate for the reduced number of qubits, one has to rely on special heuristic software such as qbsolv, the purpose of which is to decompose a large quadratic unconstrained binary optimization (QUBO) problem into smaller pieces that fit onto a quantum annealer. In this work, we compare the performance of the open-source qbsolv which is a part of the D-Wave Ocean tools and a new Mukai QUBO solver from Quantum Computing Inc. (QCI). The comparison is done for solving the electronic structure problem and is implemented in a classical mode (Tabu search techniques). The Quantum Annealer Eigensolver is used to map the electronic structure eigenvalue-eigenvector equation to a QUBO problem, solvable on a D-Wave annealer. We find that the Mukai QUBO solver outperforms the Ocean qbsolv with one to two orders of magnitude more accurate energies for all calculations done in the present work, both the ground and excited state calculations. This work stimulates the further development of software to assist in the utilization of modern quantum annealers.
The quantum annealing devices, which encode the solution to a computational problem in the ground state of a quantum Hamiltonian, are implemented in D-Wave systems with more than 2,000 qubits. However, quantum annealing can solve only a classical combinatorial optimization problem such as an Ising model, or equivalently, a quadratic unconstrained binary optimization (QUBO) problem. In this paper, we formulate the QUBO model to solve elliptic problems with Dirichlet and Neumann boundary conditions using the finite element method. In this formulation, we develop the objective function of quadratic binary variables represented by qubits and the system finds the binary string combination minimizing the objective function globally. Based on the QUBO formulation, we introduce an iterative algorithm to solve the elliptic problems. We discuss the validation of the modeling on the D-Wave quantum annealing system.
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and excited electronic states across a variety of small molecular systems. The approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and has expectation to address large and complex optimization problems intractable for classical computers.
Abstract Quantum computers have strict requirements for the problems that they can efficiently solve. One of the principal limiting factor for the performances of noisy intermediate-scale quantum (NISQ) devices is the number of qubits required by the running algorithm. Several combinatorial optimization problems can be solved with NISQ devices once that a corresponding quadratic unconstrained binary optimization (QUBO) form is derived. Numerous techniques have been proposed to achieve such reformulations and, depending on the method chosen, the number of binary variables required, and therefore of qubits, can vary considerably. The aim of this work is to drastically reduce the variables needed for these QUBO reformulations in order to unlock the possibility to efficiently obtain optimal solutions for a class of optimization problems with NISQ devices. This goal is achieved by introducing novel tools that allow an efficient use of slack variables, even for problems with non-linear constraints, without the need to approximate the starting problem. We divide our new techniques in two independent parts, called the iterative quadratic polynomial and the master-satellite methods. Hence, we show how to apply our techniques in case of an NP-hard optimization problem inspired by a real-world financial scenario called Max-Profit Balance Settlement . We follow by submitting several instances of this problem to two D-wave quantum annealers, comparing the performances of our novel approach with the standard methods used in these scenarios. Moreover, this study allows to appreciate several performance differences between the D-wave Advantage and next-generation Advantage2 quantum annealers. We show that the adoption of our techniques in this context allows to obtain QUBO formulations with significantly fewer slack variables, i.e. around 90% less, and D-wave annealers provide considerably higher correct solution rates, which moreover do not decrease with the input size as fast as when adopting standard techniques.