Related papers: An Optimal Framework for Constructing Lie-Algebra …
We investigate the real Lie algebra of first-order differential operators with polynomial coefficients, which is subject to the following requirements. (1) The Lie algebra should admit a basis of differential operators with homogeneous…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…
Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term…
Hybrid quantum-classical variational algorithms such as the variational quantum eigensolver (VQE) and the quantum approximate optimization algorithm (QAOA) are promising applications for noisy, intermediate-scale quantum (NISQ) computers.…
Modern Cloud/Edge architectures need to orchestrate multiple layers of heterogeneous computing nodes, including pervasive sensors/actuators, distributed Edge/Fog nodes, centralized data centers and quantum devices. The optimal assignment…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
The Variational Quantum Eigensolver (VQE) is a fundamental algorithm in quantum computing, yet a coherent geometric characterization of VQE remains missing due to fragmented analyses across fixed-ansatz and adaptive-circuit formulations. In…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
In this paper, we develop a construction of Poisson $n$-Lie algebras arising from $n$-Lie algebras of Jacobians and establish conditions under which this construction yields a Poisson $n$-Lie algebra. We also formulate a general conjecture…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
While quantum machine learning (ML) has been proposed to be one of the most promising applications of quantum computing, how to build quantum ML models that outperform classical ML remains a major open question. Here, we demonstrate a…
Quantum chemistry is one of the most promising applications for which quantum computing is expected to have significant impact. Despite considerable research in the field of electronic structure, calculating the vibrational properties of…
The Quantum Approximate Optimization Algorithm (QAOA) has been proposed as a method to obtain approximate solutions for combinatorial optimization tasks. In this work, we study the underlying algebraic properties of three QAOA ans\"atze for…
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…
We propose a new approach to utilize quantum computers for binary linear programming (BLP), which can be extended to general integer linear programs (ILP). Quantum optimization algorithms, hybrid or quantum-only, are currently general…
This article explains how to apply the computer algebra package GAP (www.gap-system.org) in the computation of the problems in quantum physics, in which the application of Lie algebra is necessary. The article contains several exemplary…
In this paper, we propose a novel and powerful method to harness Bayesian optimization for Variational Quantum Eigensolvers (VQEs) -- a hybrid quantum-classical protocol used to approximate the ground state of a quantum Hamiltonian.…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…