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Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…

Chemical Physics · Physics 2025-09-10 Siu Wun Cheung , Youngsoo Choi , Jean-Luc Fattebert , Daniel Osei-Kuffuor

Quantum computers are becoming practical for computing numerous applications. However, simulating quantum computing on classical computers is still demanding yet useful because current quantum computers are limited because of computer…

Quantum Physics · Physics 2023-08-08 Jun Doi , Hiroshi Horii , Christopher Wood

Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…

Combinatorial optimization is anticipated to be one of the primary use cases for quantum computation in the coming years. The Quantum Approximate Optimization Algorithm (QAOA) and Quantum Annealing (QA) can potentially demonstrate…

Quantum algorithms can deliver asymptotic speedups over their classical counterparts. However, there are few cases where a substantial quantum speedup has been worked out in detail for reasonably-sized problems, when compared with the best…

Quantum Physics · Physics 2019-07-24 Earl Campbell , Ankur Khurana , Ashley Montanaro

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…

Quantum Physics · Physics 2022-05-18 Alexis Ralli , Michael I. Williams , Peter V. Coveney

Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…

Quantum Physics · Physics 2011-03-08 James D. Whitfield , Jacob Biamonte , Alán Aspuru-Guzik

Quantum computing has evolved quickly in recent years and is showing significant benefits in a variety of fields, especially in the realm of cybersecurity. The combination of software used to locate the most frequent hashes and $n$-grams…

Quantum Physics · Physics 2022-05-09 Nicholas R. Allgood , Charles K. Nicholas

As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available…

This is a set of lecture notes for a graduate-level course on quantum algorithms, with an emphasis on quantum optimization algorithms. It is developed for applied mathematicians and engineers, and requires no previous background in quantum…

Quantum Physics · Physics 2025-07-09 Giacomo Nannicini

I propose a "quantum annealing" heuristic for the problem of combinatorial search among a frustrated set of states characterized by a cost function to be minimized. The algorithm is probabilistic, with postselection of the measurement…

Quantum Physics · Physics 2009-11-07 Carlo A. Trugenberger

In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…

Quantum Physics · Physics 2023-07-17 J. E. García-Ramos , A. Sáiz , J. M. Arias , L. Lamata , P. Pérez-Fernández

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…

Quantum Physics · Physics 2010-11-19 Libor Veis , Jiří Pittner

It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…

Quantum Physics · Physics 2009-07-22 Jiangfeng Du , Nanyang Xu , Xinhua Peng , Pengfei Wang , Sanfeng Wu , Dawei Lu

Finding the minimum value in an unordered database is a common and fundamental task in computer science. However, the optimal classical deterministic algorithm can find the minimum value with a time complexity that grows linearly with the…

Quantum Physics · Physics 2023-01-13 Anton S. Albino , Lucas Q. Galvão , Ethan Hansen , Mauro Q. Nooblath Neto , Clebson Cruz

A quantum computer consists of a set of quantum bits upon which operations called gates are applied to perform computations. In order to perform quantum algorithms, physicists would like to design arbitrary gates to apply to quantum bits.…

Quantum Physics · Physics 2012-06-18 Jeffrey Booth

The method is introduced for fast data processing by reducing the probability amplitudes of undesirable elements. The algorithm has a mathematical description and circuit implementation on a quantum processor. The idea is to make a quick…

Quantum Physics · Physics 2025-04-24 Karina Zakharova , Artem Chernikov , Sergey Sysoev

We present a framework that utilizes quantum algorithms, an architecture aware quantum noise model and an ideal simulator to benchmark quantum computers. The benchmark metrics highlight the difference between the quantum computer evolution…

Quantum Physics · Physics 2021-12-20 Konstantinos Georgopoulos , Clive Emary , Paolo Zuliani

Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…

Quantum Physics · Physics 2022-03-21 Mario Motta , Julia Rice

Protein folding processes are a vital aspect of molecular biology that is hard to simulate with conventional computers. Quantum algorithms have been proven superior for certain problems and may help tackle this complex life science…

Quantum Physics · Physics 2024-09-11 Hanna Linn , Isak Brundin , Laura García-Álvarez , Göran Johansson
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