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Solving electronic structure problems represents a promising field of application for quantum computers. Currently, much effort has been spent in devising and optimizing quantum algorithms for quantum chemistry problems featuring up to…

We present a scalable, robust approach to creating quantum programs of arbitrary size and complexity. The approach is based on the true abstraction of the problem. The quantum program is expressed in terms of a high-level model together…

Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives.…

Quantum Physics · Physics 2023-12-19 Andrew Zhao

Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…

Quantum Physics · Physics 2013-12-17 Borzu Toloui , Peter J. Love

Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…

Quantum Physics · Physics 2010-11-17 Katherine L Brown , William J Munro , Vivien M Kendon

Simulating quantum circuits (QC) on high-performance computing (HPC) systems has become an essential method to benchmark algorithms and probe the potential of large-scale quantum computation despite the limitations of current quantum…

Quantum computers are believed to bring computational advantages in simulating quantum many body systems. However, recent works have shown that classical machine learning algorithms are able to predict numerous properties of quantum systems…

Quantum Physics · Physics 2024-12-23 Riccardo Molteni , Casper Gyurik , Vedran Dunjko

Lowering the resource overhead needed to achieve fault-tolerant quantum computation is crucial to building scalable quantum computers. We show that adapting conventional maximum likelihood (ML) decoders to a small subset of efficiently…

Quantum Physics · Physics 2025-07-14 Pavithran Iyer , Aditya Jain , Stephen D. Bartlett , Joseph Emerson

Quantum computing offers significant speedups for simulating physical, chemical, and biological systems, and for optimization and machine learning. As quantum software grows in complexity, the classical simulation of quantum computers,…

Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. Yet the most interesting systems are often complex, such that simulating their…

Quantum Physics · Physics 2017-08-23 Matthew S. Palsson , Mile Gu , Joseph Ho , Howard M. Wiseman , G. J. Pryde

The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…

Optimization and Control · Mathematics 2024-04-29 Dennis Michael Nenno , Adrian Caspari

Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…

We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…

Quantum computing provides computational advantages in various domains. To benefit from these advantages complex hybrid quantum applications must be built, which comprise both quantum and classical programs. Engineering these applications…

The goal of this paper is to deliver the overview of the current state of the art, to provide experience report on developing quantum software tools, and to outline the perspective for developing quantum programming tools supporting…

Quantum Physics · Physics 2023-09-14 Jarosław Adam Miszczak

Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…

Quantum Physics · Physics 2024-08-30 Osama Muhammad Raisuddin , Suvranu De

Quantum computing is rapidly emerging as a promising technology for solving complex optimization problems that arise in various engineering fields. Therefore, it holds significant promise to transform the computational foundations of power…

Quantum Physics · Physics 2026-01-06 Nikolaos G. Paterakis , Petros Karamanakos , Corey O'Meara , Georgios Papafotiou

In the quest for fault-tolerant quantum computation using superconducting processors, accurate performance assessment and continuous design optimization stands at the forefront. To facilitate both meticulous simulation and streamlined…

Quantum Physics · Physics 2024-03-21 Xiaotong Ni , Ziang Wang , Rui Chao , Jianxin Chen

Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…

Quantum Physics · Physics 2025-11-04 Nhat A. Nghiem

This paper presents a novel optimization for differentiable programming named coarsening optimization. It offers a systematic way to synergize symbolic differentiation and algorithmic differentiation (AD). Through it, the granularity of the…