相关论文: Sustainable Packaging of Quantum Chemistry Softwar…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Modern software engineering builds up on the composability of software components, that rely on more and more direct and transitive dependencies to build their functionalities. This principle of reusability however makes it harder to…
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…
We describe the design and implementation of GNU Guix, a purely functional package manager designed to support a complete GNU/Linux distribution. Guix supports transactional upgrades and roll-backs, unprivileged package management, per-user…
Various fields of science face a reproducibility crisis. For quantum software engineering as an emerging field, it is therefore imminent to focus on proper reproducibility engineering from the start. Yet the provision of reproduction…
Software deployment suffers from numerous problems pertaining, for example, to reproducibility and dependency resolution. Many of these problems have been successfully solved by the purely functional approach to package management…
Scientific advancement relies on the ability to share and reproduce results. When data analysis or calculations are carried out using software written by scientists there are special challenges around code versions, quality and code…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Support teams of high-performance computing (HPC) systems often find themselves between a rock and a hard place: on one hand, they understandably administrate these large systems in a conservative way, but on the other hand, they try to…
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,…
Background. In the realm of software engineering, there are widely accepted guidelines for reporting and creating laboratory packages. Unfortunately, the landscape differs considerably in the emerging field of quantum computing. To the best…
The open-source Linux operating system is available through a wide variety of distributions, each containing a collection of installable software packages. It can be important to keep these packages as fresh as possible to benefit from new…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
In this paper, we present the Quantum Information Software Developer Kit - Qiskit, for teaching quantum computing to undergraduate students, with basic knowledge of quantum mechanics postulates. We focus on presenting the construction of…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
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…
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the…
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…
Refactoring is a crucial technique for improving the efficiency and maintainability of software by restructuring its internal design while preserving its external behavior. While classical programs have benefited from various refactoring…