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Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

Chemical Physics · Physics 2025-11-12 Yanxian Tao , Lingyun Wan , Xiongzhi Zeng , Yingdi Jin , Jie Liu , Zhenyu Li , Jinlong Yang

Quantum state tomography (QST) is essential for validating quantum devices but suffers from exponential scaling in system size. Neural-network quantum states, such as Restricted Boltzmann Machines (RBMs), can efficiently parameterize…

Quantum Physics · Physics 2026-01-30 Simon Tonner , Viet T. Tran , Richard Kueng

Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…

Quantum Physics · Physics 2025-05-14 Pei-Kun Yang

Analyzing quantum many-body problems and elucidating the entangled structure of quantum states is a significant challenge common to a wide range of fields. Recently, a novel approach using machine learning was introduced to address this…

Strongly Correlated Electrons · Physics 2023-11-15 Yusuke Nomura

A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal…

Quantum Physics · Physics 2017-04-19 Jun Li , Xiaodong Yang , Xinhua Peng , Chang-Pu Sun

Machine Learning (ML) has been widely applied across numerous domains due to its ability to automatically identify informative patterns from data for various tasks. The availability of large-scale data and advanced computational power…

Hybrid Quantum-Classical (HQC) Architectures are used in near-term NISQ Quantum Computers for solving Quantum Machine Learning problems. The quantum advantage comes into picture due to the exponential speedup offered over classical…

Quantum Physics · Physics 2024-04-16 Syed Farhan Ahmad , Raghav Rawat , Minal Moharir

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…

This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…

Quantum Physics · Physics 2025-12-02 Jorge J. Martínez de Lejarza

Qubit models and methods for improving the performance of software and hardware for analyzing digital devices through increasing the dimension of the data structures and memory are proposed. The basic concepts, terminology and definitions…

Other Computer Science · Computer Science 2014-12-04 Vladimir Hahanov , Wajeb Gharibi , Svetlana Chumachenko , Eugenia Litvinova

Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…

Quantum Physics · Physics 2021-11-12 Niklas Heim , Atiyo Ghosh , Oleksandr Kyriienko , Vincent E. Elfving

Access to quantum computing is steadily increasing each year as the speed advantage of quantum computers solidifies with the growing number of usable qubits. However, the inherent noise encountered when running these systems can lead to…

Quantum Physics · Physics 2024-09-24 Jon Gardeazabal-Gutierrez , Erik B. Terres-Escudero , Pablo García Bringas

Current quantum systems have significant limitations affecting the processing of large datasets with high dimensionality, typical of high energy physics. In the present paper, feature and data prototype selection techniques were studied to…

High Energy Physics - Phenomenology · Physics 2023-12-18 Miguel Caçador Peixoto , Nuno Filipe Castro , Miguel Crispim Romão , Maria Gabriela Jordão Oliveira , Inês Ochoa

We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…

This paper investigates quantum machine learning to optimize the beamforming in a multiuser multiple-input single-output downlink system. We aim to combine the power of quantum neural networks and the success of classical deep neural…

Information Theory · Computer Science 2024-08-12 Juping Zhang , Gan Zheng , Toshiaki Koike-Akino , Kai-Kit Wong , Fraser Burton

A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the…

Quantum Physics · Physics 2023-09-07 Yongdan Yang , Zongkang Zhang , Xiaosi Xu , Bing-Nan Lu , Ying Li

Efficient characterization of highly entangled multi-particle systems is an outstanding challenge in quantum science. Recent developments have shown that a modest number of randomized measurements suffices to learn many properties of a…

Quantum Physics · Physics 2022-12-13 Katherine Van Kirk , Jordan Cotler , Hsin-Yuan Huang , Mikhail D. Lukin

Quantum sensing exploits quantum phenomena to enhance the detection and estimation of classical parameters of physical systems and biological entities, particularly so as to overcome the inefficiencies of its classical counterparts. A…

The field of quantum machine learning is a promising way to lead to a revolution in intelligent data processing methods. In this way, a hybrid learning method based on classic kernel methods is proposed. This proposal also requires the…

Quantum Physics · Physics 2024-11-01 Jhordan Silveira de Borba , Jonas Maziero

High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…