Related papers: Trends in atomistic simulation software usage
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…
Quantum computer programming is emerging as a new subject domain from multidisciplinary research in quantum computing, computer science, mathematics (especially quantum logic, lambda calculi, and linear logic), and engineering attempts to…
Computational physics increasingly depends on large simulation datasets generated by software that remains under active development for many years. In such settings, reproducibility requires not only well documented data but also explicit…
Numerical simulations have become an important tool to understand and predict non-perturbative phenomena in particle physics. In this article we attempt to present a general overview over the field. First, the basic concepts of lattice…
Quantum computing is getting increasing interest from both academia and industry, and the quantum software landscape has been growing rapidly. The quantum software stack comprises quantum programs, implementing algorithms, and platforms…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Quantum computers are becoming real, and they have the inherent potential to significantly impact many application domains. We sketch the basics about programming quantum computers, showing that quantum programs are typically hybrid…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
Quantum Computing is a new paradigm that enables several advances which are impossible using classical technology. With the rise of quantum computers, the software is also invited to change so that it can better fit this new computation…
The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have…
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle…
A computer code or simulator is a mathematical representation of a physical system, for example a set of differential equations. Running the code with given values of the vector of inputs, x, leads to an output y(x) or several such outputs.…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
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…
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
The goal of this paper is to deliver the overview of the current state of the art, to provide experience report on developing quantum software tools, and to outline the perspective for developing quantum programming tools supporting…
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…
Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…