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The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or…

Quantum Physics · Physics 2020-03-17 Tzu-Ching Yen , Vladyslav Verteletskyi , Artur F. Izmaylov

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

The variational quantum eigensolver (VQE) stands as a prominent quantum-classical hybrid algorithm for near-term quantum computers to obtain the ground states of molecular Hamiltonians in quantum chemistry. However, due to the…

Quantum Physics · Physics 2024-02-28 Chenfeng Cao , Hiroshi Yano , Yuya O. Nakagawa

Solving the electronic structure problem using the Variational Quantum Eigensolver (VQE) technique involves measurement of the Hamiltonian expectation value. Current hardware can perform only projective single-qubit measurements, and thus,…

Quantum Physics · Physics 2020-04-22 Vladyslav Verteletskyi , Tzu-Ching Yen , Artur F. Izmaylov

To obtain estimates of electronic energies, the Variational Quantum Eigensolver (VQE) technique performs separate measurements for multiple parts of the system Hamiltonian. Current quantum hardware is restricted to projective single-qubit…

Quantum Physics · Physics 2019-10-22 Artur F. Izmaylov , Tzu-Ching Yen , Robert A. Lang , Vladyslav Verteletskyi

Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…

Quantum Physics · Physics 2020-08-26 William J. Huggins , Joonho Lee , Unpil Baek , Bryan O'Gorman , K. Birgitta Whaley

Obtaining the expectation value of an observable on a quantum computer is a crucial step in the variational quantum algorithms. For complicated observables such as molecular electronic Hamiltonians, a common strategy is to present the…

Quantum Physics · Physics 2022-04-20 Tzu-Ching Yen , Aadithya Ganeshram , Artur F. Izmaylov

One limitation of the variational quantum eigensolver algorithm is the large number of measurement steps required to estimate different terms in the Hamiltonian of interest. Unitary partitioning reduces this overhead by transforming the…

Quantum Physics · Physics 2021-09-01 Alexis Ralli , Peter Love , Andrew Tranter , Peter Coveney

We propose a cost-efficient measurement scheme of the variational quantum eigensolver (VQE) for atomistic simulations of electronic structures based on a tight-binding (TB) theory. Leveraging the lattice geometry of a material domain, the…

Quantum Physics · Physics 2025-08-28 Dongkeun Lee , Hoon Ryu

Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…

We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…

Quantum Physics · Physics 2023-03-03 Kaur Kristjuhan , Mark Nicholas Jones

Measuring the expectation value of the molecular electronic Hamiltonian is one of the challenging parts of the variational quantum eigensolver. A widely used strategy is to express the Hamiltonian as a sum of measurable fragments using…

Quantum Physics · Physics 2023-01-04 Seonghoon Choi , Ignacio Loaiza , Artur F. Izmaylov

The Hamiltonian operator plays a central role in quantum theory being a generator of unitary quantum dynamics. Its expectation value describes the energy of a quantum system. Typically being a non-unitary operator, the action of the…

Quantum Physics · Physics 2021-08-03 Tatiana A. Bespalova , Oleksandr Kyriienko

Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of…

Quantum Physics · Physics 2025-11-07 Michal Krejčí , Lucie Krejčí , Ijaz Ahamed Mohammad , Martin Plesch , Martin Friák

We proposed a simple strategy to improve the postprocessing overhead of evaluating Hamiltonian expectation values in Variational quantum eigensolvers (VQEs). Observing the fact that for a mutually commuting observable group G in a given…

Quantum Physics · Physics 2023-12-29 Chi-Chun Chen , Hsi-Sheng Goan

Reducing the number of measurements required to estimate the expectation value of an observable is crucial for the variational quantum eigensolver to become competitive with state-of-the-art classical algorithms. To measure complicated…

Quantum Physics · Physics 2023-01-09 Seonghoon Choi , Tzu-Ching Yen , Artur F. Izmaylov

Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea…

Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum machines. VQE aims to approximate the lowest eigenvalue of an exponentially sized matrix in polynomial time. It minimizes quantum resource…

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 (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…

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