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We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…

Chemical Physics · Physics 2025-06-24 Tomoya Shiota , Klaas Gunst , Toshio Mori , Toru Shiozaki , Wataru Mizukami

Quantum applications are most often hybrid, i.e. they are not only made of implementations of pure quantum algorithms but also of classical programs as well as workflows and topologies as key artifacts, and data they process. Since…

Quantum Physics · Physics 2021-03-09 Frank Leymann , Johanna Barzen

More computational resources (i.e., more physical qubits and qubit connections) on a superconducting quantum processor not only improve the performance but also result in more complex chip architecture with lower yield rate. Optimizing both…

Quantum Physics · Physics 2019-12-02 Gushu Li , Yufei Ding , Yuan Xie

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 hardware is advancing at a rapid pace, yet the lack of high-level programming abstractions remains a serious bottleneck in the development of new applications. Widely used frameworks still rely on gate-level circuit…

We present a class of hybrid classical systems using quantum co-processors and point out that unlike purely quantum computers, such hybrids can be both universal and Turing complete; we introduce such quantum-classical hybrids as…

Quantum Physics · Physics 2018-08-15 Edward H. "Ned" Allen , Cristian S. Calude

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

Quantum Physics · Physics 2021-12-06 Chee-Kong Lee , Jonathan Wei Zhong Lau , Liang Shi , Leong Chuan Kwek

None of the quantum computing applications imagined will ever become a reality without quantum software. Quantum programmes have, to date, been coded with ad hoc techniques. Researchers in the field of quantum software engineering are,…

Software Engineering · Computer Science 2021-03-31 Ricardo Pérez-Castillo , Luis Jiménez-Navajas , Mario Piattini

Recently, a first-of-its-kind operating system for programmable quantum network nodes was developed, called QNodeOS. Here, we present an extension of QNodeOS called Qoala, which introduces (1) a unified program format for hybrid interactive…

Quantum Physics · Physics 2025-02-25 Bart van der Vecht , Atak Talay Yücel , Hana Jirovská , Stephanie Wehner

Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. Quantum computational algorithms have the potential to be an exciting new way of studying quantum cosmology. In quantum…

Quantum Physics · Physics 2019-12-03 Anirban Ganguly , Bikash K. Behera , Prasanta K. Panigrahi

Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…

Quantum Physics · Physics 2026-02-10 Amir Kalev , Itay Hen

The emergence of quantum computing proposes a revolutionary paradigm that can radically transform numerous scientific and industrial application domains. The ability of quantum computers to scale computations implies better performance and…

Software Engineering · Computer Science 2024-03-29 Vlad Stirbu , Majid Haghparast

A universal quantum simulator would enable efficient simulation of quantum dynamics by implementing quantum-simulation algorithms on a quantum computer. Specifically the quantum simulator would efficiently generate qubit-string states that…

Quantum Physics · Physics 2013-07-08 Barry C. Sanders

Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…

Quantum computers promise to efficiently solve important problems classical computers never will. However, in order to capitalize on these prospects, a fully automated quantum software stack needs to be developed. This involves a multitude…

Quantum Physics · Physics 2023-01-12 Robert Wille , Lukas Burgholzer , Stefan Hillmich , Thomas Grurl , Alexander Ploier , Tom Peham

We present Quafu-Qcover, an open-source cloud-based software package designed for combinatorial optimization problems that support both quantum simulators and hardware backends. Quafu-Qcover provides a standardized and complete workflow for…

Quantum Physics · Physics 2023-05-30 BAQIS Quafu Group

As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…

Quantum Physics · Physics 2024-06-06 Daniel Claudino , Alexander J. McCaskey , Dmitry I. Lyakh

Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…

Quantum Physics · Physics 2021-06-08 Alicia B. Magann , Matthew D. Grace , Herschel A. Rabitz , Mohan Sarovar

Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…

Quantum Physics · Physics 2023-07-17 Yuchen Wang , LeeAnn M. Sager-Smith , David A. Mazziotti

The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…

Computational Engineering, Finance, and Science · Computer Science 2025-09-04 Bhavna Bose , Saurav Verma