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Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…

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

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

A unified approach, for solving a wide class of single and many-body quantum problems, commonly encountered in literature is developed based on a recently proposed method for finding solutions of linear differential equations. Apart from…

Quantum Physics · Physics 2007-05-23 N. Gurappa , Prasanta K. Panigrahi , R. Atre , T. Shreecharan

Quantum computers have the potential of solving certain problems exponentially faster than classical computers. Recently, Harrow, Hassidim and Lloyd proposed a quantum algorithm for solving linear systems of equations: given an $N\times{N}$…

Quantum Physics · Physics 2014-02-19 Jian Pan , Yudong Cao , Xiwei Yao , Zhaokai Li , Chenyong Ju , Xinhua Peng , Sabre Kais , Jiangfeng Du

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…

Quantum Physics · Physics 2021-04-13 Jules Tilly , Glenn Jones , Hongxiang Chen , Leonard Wossnig , Edward Grant

We develop a hybrid classical-quantum algorithm to solve a type of linear reaction-diffusion equation, the neutron diffusion (generalized) k-eigenvalue problem that establishes nuclear criticality. The algorithm handles an equation with…

Quantum Physics · Physics 2026-04-08 Andrew M. Childs , Lincoln Johnston , Brian Kiedrowski , Mahathi Vempati , Jeffery Yu

Computing the excited states of a given Hamiltonian is computationally hard for large systems, but methods that do so using quantum computers scale tractably. This problem is equivalent to the PCA problem where we are interested in…

Quantum Physics · Physics 2025-03-19 David Quiroga , Jason Han , Anastasios Kyrillidis

A quantum eigensolver is designed under a multi-layer cluster mean-field (CMF) algorithm by partitioning a quantum system into spatially-separated clusters. For each cluster, a reduced Hamiltonian is obtained after a partial average over…

The Hubbard model has occupied the minds of condensed matter physicists for most part of the last century. This model provides insight into a range of phenomena in correlated electron systems. We wish to examine the paradigm of quantum…

Quantum Physics · Physics 2026-05-12 Kunal Vyas , Fengping Jin , Hans De Raedt , Kristel Michielsen

The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…

Quantum Physics · Physics 2024-10-29 Joaquín Ossorio-Castillo , Alexandre Rodríguez-Coello

Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…

Quantum Physics · Physics 2019-10-08 Artur F. Izmaylov , Tzu-Ching Yen , Ilya G. Ryabinkin

Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…

Chemical Physics · Physics 2021-10-29 Manas Sajjan , Shree Hari Sureshbabu , Sabre Kais

We transform the problem of solving linear system of equations $A\mathbf{x}=\mathbf{b}$ to a problem of finding the right singular vector with singular value zero of an augmented matrix $C$, and present two quantum algorithms for solving…

Quantum Physics · Physics 2023-01-20 Hefeng Wang , Hua Xiang

To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…

Nuclear Theory · Physics 2025-05-27 Weijie Du , Yangguang Yang , Zixin Liu , Chao Yang , James P. Vary

Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…

Quantum Physics · Physics 2024-09-10 Yuki Sato , Ruho Kondo , Ikko Hamamura , Tamiya Onodera , Naoki Yamamoto

Manipulating Hamiltonians governing physical systems has found a broad range of applications, from quantum chemistry to semiconductor design. In this work, we provide a new way of manipulating Hamiltonians, by transforming their eigenvalues…

Quantum Physics · Physics 2025-04-30 Tatsuki Odake , Hlér Kristjánsson , Philip Taranto , Mio Murao

Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…

Quantum Physics · Physics 2022-03-21 Mario Motta , Julia Rice

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…

Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to…

Quantum Physics · Physics 2021-01-29 Alexander Teplukhin , Brian K. Kendrick , Sergei Tretiak , Pavel A. Dub
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