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We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Chemical Physics · Physics 2015-08-26 Matthias Rupp , Raghunathan Ramakrishnan , O. Anatole von Lilienfeld

As quantum computing technology advances, the complexity of quantum algorithms increases, necessitating a shift from low-level circuit descriptions to high-level programming paradigms. This paper addresses the challenges of developing a…

Quantum Physics · Physics 2025-03-04 Israel Reichental , Ravid Alon , Lior Preminger , Matan Vax , Amir Naveh

Understanding the capabilities of classical simulation methods is key to identifying where quantum computers are advantageous. Not only does this ensure that quantum computers are used only where necessary, but also one can potentially…

A new scheme is proposed which will permit electron spin resonance pulse techniques to be used to realize a quantum computer with a 100 qbits, or more. The computation is performed on effective pure states which correspond to off-diagonal…

Quantum Physics · Physics 2007-05-23 S. E. Barnes

Quantum information systems are on a path to vastly exceed the complexity of any classical device. The number of entangled qubits in quantum devices is rapidly increasing and the information required to fully describe these systems scales…

Quantum computers are on the brink of surpassing the capabilities of even the most powerful classical computers. This naturally raises the question of how one can trust the results of a quantum computer when they cannot be compared to…

Resolving quantum many-body problems represents one of the greatest challenges in physics and physical chemistry, due to the prohibitively large computational resources that would be required by using classical computers. A solution has…

Portfolio construction has been a long-standing topic of research in finance. The computational complexity and the time taken both increase rapidly with the number of investments in the portfolio. It becomes difficult, even impossible for…

Computational Engineering, Finance, and Science · Computer Science 2024-10-17 Queenie Sun , Nicholas Grablevsky , Huaizhang Deng , Pooya Azadi

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…

Quantum Physics · Physics 2026-03-03 Jong-Kwon Ha , Ryan J. MacDonell

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…

Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…

Quantum Physics · Physics 2024-08-01 Joseph Peetz , Scott E. Smart , Prineha Narang

Quantum computing is emerging as a new computing resource that could be superior to conventional computing for certain classes of optimization problems. However, in principle, most existing approaches to quantum optimization are intended to…

Optimization and Control · Mathematics 2022-01-21 Chin-Yao Chang , Eric Jones , Yiyun Yao , Peter Graf , Rishabh Jain

With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…

Artificial magnetic molecules can contribute to progressing towards large scale quantum computation by: a) integrating multiple quantum resources and b) reducing the computational costs of some applications. Chemical design, guided by…

Quantum Physics · Physics 2021-06-30 S. Carretta , D. Zueco , A. Chiesa , Á. Gómez-León , F. Luis

A classical computer simulating Schrodinger dynamics of a quantum system requires resources which scale exponentially with the size of the system, and is regarded as inefficient for such purposes. However, a quantum computer made up of a…

Quantum Physics · Physics 2015-06-16 Ravi Shankar , Swathi S. Hegde , T. S. Mahesh

Recently a new formulation of quantum mechanics has been suggested which describes systems by means of ensembles of classical particles provided with a sign. This novel approach mainly consists of two steps: the computation of the Wigner…

Computational Engineering, Finance, and Science · Computer Science 2018-02-14 Jean Michel Sellier

Quantum computers hold great promise to enhance machine learning, but their current qubit counts restrict the realisation of this promise. In an attempt to placate this limitation techniques can be applied for evaluating a quantum circuit…

Quantum Physics · Physics 2023-08-16 Simon C. Marshall , Casper Gyurik , Vedran Dunjko

Classical programming languages cannot model essential elements of complex systems such as true random number generation. This paper develops a formal programming language called the lambda-q calculus that addresses the fundamental…

Quantum Physics · Physics 2007-05-23 Philip Maymin

We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…

Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…

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