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Quantum computing offers potential solutions for finding ground states in condensed-matter physics and chemistry. However, achieving effective ground state preparation is also computationally hard for arbitrary Hamiltonians. It is necessary…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

Quantum Physics · Physics 2025-10-16 Guorui Zhu , Joel Bierman , Jianfeng Lu , Yingzhou Li

Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…

Measurement in quantum simulations provides a means for extracting meaningful information from a complex quantum state, and for quantum computing reducing the complexity of measurement will be vital for near-term applications. For most…

Quantum Physics · Physics 2021-05-11 Scott E. Smart , David A. Mazziotti

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Materials Science · Physics 2009-11-07 Javier Junquera , Oscar Paz , Daniel Sanchez-Portal , Emilio Artacho

A variety of quantum computing algorithms exist for the preparation of approximate Hamiltonian ground states. A natural and important question is how these ground-state approximations can be further improved using adiabatic state…

A quantum computer promises efficient processing of certain computational tasks that are intractable with classical computer technology. While basic principles of a quantum computer have been demonstrated in the laboratory, scalability of…

Quantum Physics · Physics 2007-05-23 Robert Raussendorf , Hans J. Briegel

The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…

Strongly Correlated Electrons · Physics 2025-09-01 Yannic Rath , Massimo Bortone , George H. Booth

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

Quantum Physics · Physics 2018-10-24 Rongxin Xia , Sabre Kais

We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…

Data representation in quantum state space offers an alternative function space for machine learning tasks. However, benchmarking these algorithms at a practical scale has been limited by ineffective simulation methods. We develop a quantum…

Quantum Physics · Physics 2024-11-15 Mekena Metcalf , Pablo Andrés-Martínez , Nathan Fitzpatrick

Ground state preparation is a central application of quantum algorithms for electronic structure. We introduce the classical reservoir approach, a low cost variational ansatz tailored to near-term hardware, requiring only nearest-neighbor…

Quantum Physics · Physics 2025-12-25 Zekun He , Dominika Zgid , A. F. Kemper , J. K. Freericks

We devise a quasilinear quantum algorithm for generating an approximation for the ground state of a quantum field theory (QFT). Our quantum algorithm delivers a super-quadratic speedup over the state-of-the-art quantum algorithm for…

Preparing symmetry-adapted initial states is a principal bottleneck in first-quantized quantum simulation. We present a universal approach that efficiently maps any polynomial-size superposition of occupation-number configurations to the…

Quantum Physics · Physics 2025-10-09 Jack S. Baker , Gaurav Saxena , Thi Ha Kyaw

Quantum state preparation involves preparing a target state from an initial system, a process integral to applications such as quantum machine learning and solving systems of linear equations. Recently, there has been a growing interest in…

Quantum Physics · Physics 2024-05-08 Shuwen Kan , Miguel Palma , Zefan Du , Samuel A Stein , Chenxu Liu , Juntao Chen , Ang Li , Ying Mao

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct with high fidelity,…

Quantum Physics · Physics 2022-12-21 Rishabh Gupta , Manas Sajjan , Raphael D. Levine , Sabre Kais

Quantum state tomography, aimed at deriving a classical description of an unknown state from measurement data, is a fundamental task in quantum physics. In this work, we analyse the ultimate achievable performance of tomography of…

Quantum simulators offer great potential for investigating dynamical properties of quantum field theories. However, preparing accurate non-trivial initial states for these simulations is challenging. Classical Euclidean-time Monte-Carlo…

Quantum Physics · Physics 2025-06-04 Navya Gupta , Christopher David White , Zohreh Davoudi

It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…

Quantum Physics · Physics 2020-11-26 Yiqing Zhou , E. Miles Stoudenmire , Xavier Waintal

Selecting a set of basis states is a common task in quantum computing, in order to increase and/or evaluate their probabilities. This is similar to designing WHERE clauses in classical database queries. Even though one can find heuristic…

Quantum Physics · Physics 2021-06-16 Austin Gilliam , Marco Pistoia , Constantin Gonciulea
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