Related papers: Trends in atomistic simulation software usage
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
Quantum software plays a critical role in exploiting the full potential of quantum computing systems. As a result, it has been drawing increasing attention recently. This paper defines the term "quantum software engineering" and introduces…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Symbolic computation is the science of computing with symbolic objects (terms, formulae, programs, algebraic objects, geometrical objects, etc). Powerful symbolic algorithms have been developed during the past decades and have played an…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
With the relentless rise of computer power, there is a widespread expectation that computers can solve the most pressing problems of science, and even more besides. We explore the limits of computational modelling and conclude that, in the…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
The design of new devices and experiments in science and engineering has historically relied on the intuitions of human experts. This credo, however, has changed. In many disciplines, computer-inspired design processes, also known as…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
Many appplications in computational science are sufficiently compute-intensive that they depend on the power of parallel computing for viability. For all but the "embarrassingly parallel" problems, the performance depends upon the level of…
Computational models pervade all branches of the exact sciences and have in recent times also started to prove to be of immense utility in some of the traditionally 'soft' sciences like ecology, sociology and politics. This volume is a…
Large, complex, multi-scale, multi-physics simulation codes, running on high performance com-puting (HPC) platforms, have become essential to advancing science and engineering. These codes simulate multi-scale, multi-physics phenomena with…
The last two decades have seen an explosive growth in the theory and practice of both quantum computing and machine learning. Modern machine learning systems process huge volumes of data and demand massive computational power. As silicon…
Quantum computing technologies have become a hot topic in academia and industry receiving much attention and financial support from all sides. Building a quantum computer that can be used practically is in itself an outstanding challenge…