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We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the Born-Oppenheimer approximation. Using the…

We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method,…

The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…

Quantum Physics · Physics 2020-06-18 Gabriel Greene-Diniz , David Muñoz Ramo

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

Unit Commitment (UC) is a core optimization problem in power system operation and electricity market scheduling. It determines the optimal on/off status and dispatch of generating units while satisfying system, operational, and market…

Quantum Physics · Physics 2026-01-06 Milad Hasanzadeh , Ali Rajabi , Amin Kargarian

We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…

Chemical Physics · Physics 2025-10-08 Kamal Majee , Ján Šimunek , Jozef Noga , Achintya Kumar Dutta

The paradigm of variational quantum classifiers (VQCs) encodes \textit{classical information} as quantum states, followed by quantum processing and then measurements to generate classical predictions. VQCs are promising candidates for…

Quantum Physics · Physics 2023-08-01 Hideyuki Miyahara , Vwani Roychowdhury

Variational hybrid quantum-classical algorithms are powerful tools to maximize the use of Noisy Intermediate Scale Quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been…

Quantum Physics · Physics 2021-06-30 Sukin Sim , Jonathan Romero , Jerome F. Gonthier , Alexander A. Kunitsa

Significant advances have been made in the study of quantum advantage both in theory and experiment, although these have mostly been limited to artificial setups. In this work, we extend the scope to address quantum advantage in tasks…

Quantum Physics · Physics 2025-04-18 Ayoub Hafid , Hokuto Iwakiri , Kento Tsubouchi , Nobuyuki Yoshioka , Masaya Kohda

We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two…

Chemical Physics · Physics 2025-08-14 Zachary W. Windom , Luke Bertels , Daniel Claudino , Rodney J. Bartlett

Predicting the properties of strongly correlated materials is a significant challenge in condensed matter theory. The widely used dynamical mean-field theory faces difficulty in solving quantum impurity models numerically. Hybrid…

Block-encoding operators are one of the essential components in quantum algorithms based on Quantum Signal Processing. Their gate complexity largely determines the overall gate complexity of the full algorithm. Using variational methods, we…

Variational Quantum Algorithms (VQAs) have emerged as a powerful class of algorithms that is highly suitable for noisy quantum devices. Therefore, investigating their design has become key in quantum computing research. Previous works have…

The Variational Quantum Eigensolver (VQE) is a quantum algorithm used to find the ground state energy of a given Hamiltonian. The key component of VQE is the ansatz, which is a trial wavefunction that the algorithm uses to approximate the…

Quantum Physics · Physics 2023-10-05 Yilin Shen

Many quantum algorithms have daunting resource requirements when compared to what is available today. To address this discrepancy, a quantum-classical hybrid optimization scheme known as "the quantum variational eigensolver" was developed…

Quantum Physics · Physics 2016-02-05 Jarrod R. McClean , Jonathan Romero , Ryan Babbush , Alán Aspuru-Guzik

Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…

Chemical Physics · Physics 2025-05-05 Justin T. Phillips , Lauren N. Koulias , Stephen H. Yuwono , A. Eugene DePrince

Recent advancements in quantum information and quantum technology has stimulated a good deal of interest in the development of quantum algorithms for energetics and properties of many-fermionic systems. While the variational quantum…

Quantum Physics · Physics 2023-02-08 Dibyendu Mondal , Sonaldeep Halder , Dipanjali Halder , Rahul Maitra

Variational Quantum Eigensolver (VQE) is a hybrid algorithm for finding the minimum eigenvalue/vector of a given Hamiltonian by optimizing a parametrized quantum circuit (PQC) using a classical computer. Sequential optimization methods,…

Quantum Physics · Physics 2024-05-17 Katsuhiro Endo , Yuki Sato , Rudy Raymond , Kaito Wada , Naoki Yamamoto , Hiroshi C. Watanabe

Uncertainty is fundamental in modern power systems, where renewable generation and fluctuating demand make stochastic optimization indispensable. The chance constrained unit commitment problem (UCP) captures this uncertainty but rapidly…

Quantum Physics · Physics 2025-12-04 David Ribes , Tatiana Gonzalez Grandon

The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…

Quantum Physics · Physics 2020-08-26 Luogen Xu , Joseph T. Lee , J. K. Freericks