Related papers: Electronic Structure Theory with Molecular Point G…
We present a novel formulation of structural design optimization problems specifically tailored to be solved by quantum annealing (QA). Structural design optimization aims to find the best, i.e., material-efficient yet high-performance,…
We report the first results for the computation of relativistic effects in quantum many-body systems using quantum annealers. An average accuracy of 98.9% in the fine structure splitting of boron-like ions with respect to experiments has…
Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving…
Quantum annealing is a promising paradigm for building practical quantum computers. Compared to other approaches, quantum annealing technology has been scaled up to a larger number of qubits. On the other hand, deep learning has been…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Critical decision-making issues in science, engineering, and industry are based on combinatorial optimization; however, its application is inherently limited by the NP-hard nature of the problem. A specialized paradigm of analogue quantum…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
The application in cryptography of quantum algorithms for prime factorization fostered the interest in quantum computing. However, quantum computers, and particularly quantum annealers, can also be helpful to construct secure cryptographic…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
Quantum annealers (QAs) are specialized quantum computers that minimize objective functions over discrete variables by physically exploiting quantum effects. Current QA platforms allow for the optimization of quadratic objectives defined…
Quantum annealing provides a promising route for the development of quantum optimization devices, but the usefulness of such devices will be limited in part by the range of implementable problems as dictated by hardware constraints. To…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Mixed discrete-continuous optimization is central to engineering design, where discrete choices interact with continuous fields. These problems are difficult due to high-dimensional, complex search spaces. To tackle them, Quantum Annealing…
Quantum block encoding (QBE) is a crucial step in the development of most quantum algorithms, as it provides an embedding of a given matrix into a suitable larger unitary matrix. Historically, the development of efficient techniques for QBE…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled cluster ansatz, we demonstrate that…
Advances in quantum algorithms suggest a tentative scaling advantage on certain combinatorial optimization problems. Recent work, however, has also reinforced the idea that barren plateaus render variational algorithms ineffective on large…
We introduce a variational quantum annealing (VarQA) algorithm for electronic structure theory, in which we use the quantum annealer as a sampler and prepare an ansatz state through its statistics. We also introduce a strategy called the…