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Molecular quantum simulations with the variational quantum eigensolver (VQE) rely on ansatz states that approximate the molecular ground states. These ansatz states are generally defined by parametrized fermionic excitation operators and an…

Quantum Physics · Physics 2021-01-04 Yordan S. Yordanov , David R. M. Arvidsson-Shukur , Crispin H. W. Barnes

Dynamic quantum circuits incorporate mid-circuit measurements and feed-forward operations originally intended to realize Quantum Error Correction. This paradigm has recently been utilized to prepare certain states and long-range entangling…

Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size.…

Quantum Physics · Physics 2026-02-24 Jungyun Lee , Daniel K. Park

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

We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…

Quantum state preparation initializes the quantum registers and is essential for running quantum algorithms. Designing state preparation circuits that entangle qubits efficiently with fewer two-qubit gates enhances accuracy and alleviates…

Quantum Physics · Physics 2024-09-04 Hanyu Wang , Daniel Bochen Tan , Jason Cong

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

Realizing practical quantum computing requires overcoming a number of computation errors and the limitation of device size, which have intensively been tackled by quantum error mitigation (QEM) these days. As a unified approach of…

Quantum state preparation (QSP) is a fundamental task in quantum computing and quantum information processing. It is critical to the execution of many quantum algorithms, including those in quantum machine learning. In this paper, we…

Data Structures and Algorithms · Computer Science 2025-08-01 Xin Hong , Aochu Dai , Chenjian Li , Sanjiang Li , Shenggang Ying , Mingsheng Ying

Quantum Layout Synthesis (QLS) plays a crucial role in optimizing quantum circuit execution on physical quantum devices. As we enter the era where quantum computers have hundreds of qubits, we are faced with scalability issues using optimal…

Quantum Physics · Physics 2024-12-05 Wan-Hsuan Lin , Jason Cong

Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…

Quantum Physics · Physics 2023-04-17 Yi Fan , Changsu Cao , Xusheng Xu , Zhenyu Li , Dingshun Lv , Man-Hong Yung

Accurate ground-state energy calculations remain a central challenge in quantum chemistry due to the exponential scaling of the many-body Hilbert space. Variational Monte Carlo and variational quantum eigensolvers offer promising ansatz…

Quantum Physics · Physics 2026-03-27 Shane Thompson , Daniel Gunlycke

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.…

By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…

Quantum Physics · Physics 2021-06-29 Daniel Claudino , Jerimiah Wright , Alexander J. McCaskey , Travis S. Humble

Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking…

Variational quantum eigensolver (VQE) emerged as a first practical algorithm for near-term quantum computers. Its success largely relies on the chosen variational ansatz, corresponding to a quantum circuit that prepares an approximate…

Quantum Physics · Physics 2020-07-10 D. Chivilikhin , A. Samarin , V. Ulyantsev , I. Iorsh , A. R. Oganov , O. Kyriienko

The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…

This paper presents a strategy for efficient quantum circuit design for density estimation. The strategy is based on a quantum-inspired algorithm for density estimation and a circuit optimisation routine based on memetic algorithms. The…

\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…

Given the inherent limitations of traditional Variational Quantum Eigensolver(VQE) algorithms, the integration of deep generative models into hybrid quantum-classical frameworks, specifically the Generative Quantum Eigensolver(GQE),…

Chemical Physics · Physics 2025-09-25 Zhi Yin , Xiaoran Li , Shengyu Zhang , Xin Li , Xiaojin Zhang