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Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…

Chemical Physics · Physics 2023-10-18 Joel Bierman , Yingzhou Li , Jianfeng Lu

Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…

Quantum Physics · Physics 2023-01-24 Luca Erhart , Kosuke Mitarai , Wataru Mizukami , Keisuke Fujii

Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…

Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…

Quantum Physics · Physics 2026-05-07 Abel Carreras , David Casanova , Román Orús

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.…

Quantum Physics · Physics 2021-09-13 William M. Kirby , Peter J. Love

The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…

Quantum Physics · Physics 2026-01-16 Rylan Malarchick , Ashton Steed

The Hamiltonian of a quantum system is represented in terms of operators corresponding to the kinetic and potential energies of the system. The expectation value of a Hamiltonian and Hamiltonian simulation are two of the most fundamental…

Quantum Physics · Physics 2024-06-14 Benchi Zhao , Keisuke Fujii

Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most…

The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…

The variational quantum eigensolver (VQE) is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. This hybrid quantum/classical algorithm involves implementing a sequence of…

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 Physics · Physics 2021-01-19 Zhan-Hao Yuan , Tao Yin , Dan-Bo Zhang

The variational quantum eigensolver (VQE) is an algorithm for finding the ground states of a given Hamiltonian. Its application to binary-formulated combinatorial optimization (CO) has been widely studied in recent years. However, typical…

Quantum Physics · Physics 2025-08-08 Ningyi Xie , Xinwei Lee , Tiejin Chen , Yoshiyuki Saito , Nobuyoshi Asai , Dongsheng Cai

The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…

Quantum Physics · Physics 2025-02-25 Nia Pollard , Kamal Choudhary

VQE is currently one of the most widely used algorithms for optimizing problems using quantum computers. A necessary step in this algorithm is calculating the expectation value given a state, which is calculated by decomposing the…

Quantum Physics · Physics 2021-06-17 Guillermo Alonso-Linaje , Parfait Atchade-Adelomou

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…

Quantum Physics · Physics 2022-08-26 Alexey Uvarov

The transformation of a molecular Hamiltonian from the fermionic space to the qubit space results in a series of Pauli strings. Calculating the energy then involves evaluating the expectation values of each of these strings, which presents…

Quantum Physics · Physics 2025-03-25 Harshdeep Singh , Sonjoy Majumder , Sabyashachi Mishra

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…

Chemical Physics · Physics 2021-01-18 Xian-Hu Zha , Chao Zhang , Dengdong Fan , Pengxiang Xu , Shiyu Du , Rui-Qin Zhang , Chen Fu

Variational quantum algorithms (VQAs) have emerged in recent years as a promise to obtain quantum advantage. These task-oriented algorithms work in a hybrid loop combining a quantum processor and classical optimization. Using a specific…

Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…

Variational quantum eigensolver (VQE), which attracts attention as a promising application of noisy intermediate-scale quantum devices, finds a ground state of a given Hamiltonian by variationally optimizing the parameters of quantum…

Quantum Physics · Physics 2022-05-12 Fumiyoshi Kobayashi , Kosuke Mitarai , Keisuke Fujii