Related papers: Electronic Structure Calculations using Quantum Co…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…
In the noisy-intermediate-scale-quantum era, Variational Quantum Eigensolver (VQE) is a promising method to study ground state properties in quantum chemistry, materials science, and condensed physics. However, general quantum eigensolvers…
Variational Quantum Eigensolvers (VQEs) are a powerful class of hybrid quantum-classical algorithms designed to approximate the ground state of a quantum system described by its Hamiltonian. VQEs hold promise for various applications,…
The data classification task is broadly utilized in numerous fields of science and it may be realized by different known approaches (e.g. neural networks). However, in this work, quantum computations were harnessed to solve the problem. We…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
The variational quantum eigensolver (VQE) is one of the most promising algorithms for low-lying eigenstates calculation on Noisy Intermediate-Scale Quantum (NISQ) computers. Specifically, VQE has achieved great success for ground state…
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…
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization…
The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work we report the…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
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…
Quantum computation offers a promising alternative to classical computing methods in many areas of numerical science, with algorithms that make use of the unique way in which quantum computers store and manipulate data often achieving…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
Variational quantum eigensolver (VQE) optimizes parameterized eigenstates of a Hamiltonian on a quantum processor by updating parameters with a classical computer. Such a hybrid quantum-classical optimization serves as a practical way to…
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational Quantum Eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to…
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…
The VQE algorithm has turned out to be quite expensive to run given the way we currently access quantum processors (i.e. over the cloud). In order to alleviate this issue, we introduce Quantum Sampling Regression (QSR), an alternative…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…