Related papers: Towards the computational experiment
Some contemporary views of the universe assume information and computation to be key in understanding and explaining the basic structure underpinning physical reality. We introduce the Computable Universe exploring some of the basic…
Computer experiments refer to the study of real systems using complex simulation models. They have been widely used as alternatives to physical experiments. Design and analysis of computer experiments have attracted great attention in past…
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
Quantum computing technology is advancing rapidly. Yet, even accounting for these trends, a quantum leap would be needed for quantum computers to meaningfully impact deep learning over the coming decade or two. We arrive at this conclusion…
Despite great advances in computation, materials design is still science fiction. The construction of structure-property relations on the quantum scale will turn computational empiricism into true design.
Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to…
Rapid ongoing progress in quantum information science makes this an apt time for a Solvay Conference focused on The Physics of Quantum Information. Here I review four intertwined themes encompassed by this topic: Quantum computer science,…
Quantum computing, a field utilizing the principles of quantum mechanics, promises great advancements across various industries. This survey paper is focused on the burgeoning intersection of quantum computing and intelligent transportation…
Recently there has been an ever-increasing trend in the use of machine learning (ML) and artificial intelligence (AI) methods by the materials science, condensed matter physics, and chemistry communities. This perspective article identifies…
As ultracold atom experiments become highly controlled and scalable quantum simulators, they require sophisticated control over high-dimensional parameter spaces and generate increasingly complex measurement data that need to be analyzed…
Like hardware, evolution of software has had a major impact on the field of particle simulations. This paper illustrates how simulation software has evolved, and where it can go. In addition, with the various ongoing Virtual Observatory…
A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…
We study effects of the physical realization of quantum computers on their logical operation. Through simulation of physical models of quantum computer hardware, we analyse the difficulties that are encountered in programming physical…
The emergence and continued reliance on the Internet and related technologies has resulted in the generation of large amounts of data that can be made available for analyses. However, humans do not possess the cognitive capabilities to…
The ubiquitous presence of computer simulations in all kinds of research areas evidence their role as the new driving force for the advancement of science and engineering research. Nothing seems to escape the image of success that computer…
Quantum simulation promises to be one of the primary application of quantum computers, should one be constructed. This article briefly summarizes the history quantum simulation in light of the recent result of Wang and coworkers…
Machine learning is frequently listed among the most promising applications for quantum computing. This is in fact a curious choice: Today's machine learning algorithms are notoriously powerful in practice, but remain theoretically…
While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…