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The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…

Quantum Physics · Physics 2025-08-18 Fabio Tarocco , Davide Materia , Leonardo Ratini , Leonardo Guidoni

Quantum algorithms based on the variational principle have found applications in diverse areas with a huge flexibility. But as the circuit size increases the variational landscapes become flattened, causing the so-called Barren plateau…

Quantum Physics · Physics 2025-09-03 Fabio Tarocco , Davide Materia , Leonardo Ratini , Leonardo Guidoni

We present a quantum information-inspired ansatz for the variational quantum eigensolver (VQE) and demonstrate its efficacy in calculating ground-state energies of atomic systems. Instead of adopting a heuristic approach, we start with an…

Quantum Physics · Physics 2025-08-19 Abdul Kalam , Prasenjit Deb , Akitada Sakurai , B. K. Sahoo , V. S. Prasannaa , B. P. Das

The variational quantum eigensolver is a promising way to solve the Schr\"odinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wavefunction ansatz. Compared to physically…

Quantum Physics · Physics 2023-01-20 Xiongzhi Zeng , Yi Fan , Jie Liu , Zhenyu Li , Jinlong Yang

The Variational Quantum Eigensolver (VQE) is a promising tool for simulating ground states of quantum many-body systems on noisy quantum computers. Its effectiveness relies heavily on the ansatz, which must be both hardware-efficient for…

Quantum Physics · Physics 2025-06-05 Alina Joch , Götz S. Uhrig , Benedikt Fauseweh

Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigensolver (VQE) based perturbation theory algorithm to…

Quantum Physics · Physics 2024-01-17 Jie Liu , Zhenyu Li , Jinlong Yang

Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…

Quantum Physics · Physics 2019-07-16 Harper R. Grimsley , Sophia E. Economou , Edwin Barnes , Nicholas J. Mayhall

The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such…

Quantum Physics · Physics 2021-09-01 Dmitry A. Fedorov , Bo Peng , Niranjan Govind , Yuri Alexeev

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…

A central component of variational quantum algorithms (VQA) is the state-preparation circuit, also known as ansatz or variational form. This circuit is most commonly designed to respect the symmetries of the problem Hamiltonian and, in this…

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address…

Strongly Correlated Electrons · Physics 2021-03-01 Yongxin Yao , Feng Zhang , Cai-Zhuang Wang , Kai-Ming Ho , Peter P. Orth

Quantum computing has the potential to revolutionize quantum chemistry and material science by offering solutions to complex problems unattainable with classical computers. However, the development of efficient quantum algorithms that are…

Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits…

Quantum Physics · Physics 2024-03-14 Zi-Jian Zhang , Thi Ha Kyaw , Jakob S. Kottmann , Matthias Degroote , Alán Aspuru-Guzik

The Variational Quantum Eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers. However, the circuit depth is expected to grow significantly with problem…

The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…

Quantum Physics · Physics 2021-11-11 Dipanjali Halder , Srinivasa Prasannaa V. , Valay Agarawal , Rahul Maitra

The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…

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…

Quantum Physics · Physics 2025-03-20 Ka-Wa Yip , Kübra Yeter-Aydeniz , Sijia S. Dong

This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…

Quantum Physics · Physics 2022-03-01 R. J. P. T. de Keijzer , V. E. Colussi , B. Škorić , S. J. J. M. F. Kokkelmans

Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…

Chemical Physics · Physics 2024-05-06 Max Rossmannek , Fabijan Pavošević , Angel Rubio , Ivano Tavernelli

Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…

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