Related papers: Open-source development experiences in scientific …
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the last decade. The full configuration interaction quantum…
Scientific computing can in some sense be distilled to the execution of an application - or rather sets of applications which are combined into complex workflows. Due to the complexity and number both of scientific packages as well as…
This paper introduces ONDA, a quantum programming language designed to significantly simplify quantum programming by providing multiple abstraction layers similar to those found in classical computing. Unlike traditional quantum programming…
Open source software is becoming crucial in the design and testing of quantum algorithms. Many of the tools are backed by major commercial vendors with the goal to make it easier to develop quantum software: this mirrors how well-funded…
Quantum computing (QC) is an emerging computing paradigm with potential to revolutionize the field of computing. QC is a field that is quickly developing globally and has high barriers of entry. In this paper we explore both successful…
Quantum computing (QC) is no longer only a scientific interest but is rapidly becoming an industrially available technology that can potentially tackle the limitations of classical computing. Over the last few years, major technology giants…
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…
Quantum Computing (QC) is transitioning from theoretical frameworks to an indispensable powerhouse of computational capability, resulting in extensive adoption across both industrial and academic domains. QC presents exceptional advantages,…
We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i)…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
Quantum technologies such as communications, computing, and sensing offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer…
The LHC physics programme involves a vast amount of Monte Carlo event simulation. This paper reviews current efforts towards sharing the generated events as Open Data. Open Event Generation helps reduce duplication of effort and resource…
HOOMD-blue is a particle simulation engine designed for nano- and colloidal-scale molecular dynamics and hard particle Monte Carlo simulations. It has been actively developed since March 2007 and available open source since August 2008.…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
Monte Carlo sampling is a powerful toolbox of algorithmic techniques widely used for a number of applications wherein some noisy quantity, or summary statistic thereof, is sought to be estimated. In this paper, we survey the literature for…
Quantum computing was so far mainly concerned with discrete problems. Recently, E. Novak and the author studied quantum algorithms for high dimensional integration and dealt with the question, which advantages quantum computing can bring…
In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculations to state of the art First principles Extended Lagrangian…
Quantum computing exhibits the unique capability to natively and efficiently encode various natural phenomena, promising theoretical speedups of several orders of magnitude. However, not all computational tasks can be efficiently executed…
One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine learning workflows. A ubiquitous problem in machine learning workflows is sampling…
This work describes the setup of an advanced technical infrastructure for collaborative software development (CDE) in large, distributed projects based on GitLab. We present its customization and extension, additional features and processes…