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Variational Quantum Algorithms (VQAs) are a class of hybrid quantum-classical algorithms that leverage on classical optimization tools to find the optimal parameters for a parameterized quantum circuit. One relevant application of VQAs is…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
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…
In the present work, genetic algorithm method (GA) is applied to the problem of impurity at the center of a spherical quantum dot for infinite confining potential case. For this purpose, any trial variational wave function is considered for…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
The Variational Quantum Eigensolver (VQE) is one the most perspective algorithms for simulation of quantum many body physics that have recently attached a lot of attention and believed would be practical for implementation on the near term…
Quantum Genetic Algorithms (QGAs) are an emerging field of multivariate quantum optimization that emulate Darwinian evolution and natural selection, with vast applications in chemistry and engineering. The appropriate application of fitness…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its applications like semi-classical or quantum dynamics, it…
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of…
We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical generative models to quantum simulation. The GQE algorithm…
The Variational Quantum Eigensolver (VQE) algorithm is gaining interest for its potential use in near-term quantum devices. In the VQE algorithm, parameterized quantum circuits (PQCs) are employed to prepare quantum states, which are then…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
Genetic algorithms are highly effective optimization techniques for many computationally challenging problems, including combinatorial optimization tasks like portfolio optimization. Quantum computing has also shown potential in addressing…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
We present a new optimization method for small-to-intermediate scale variational algorithms on noisy near-term quantum processors which uses a Gaussian process surrogate model equipped with a classically-evaluated quantum kernel.…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…