Related papers: Trends in atomistic simulation software usage
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…
The emergence of quantum computing technology over the last decade indicates the potential for a transformational impact in the study of quantum mechanical systems. It is natural to presume that such computing technologies would be valuable…
Computer codes are widely used to describe physical processes in lieu of physical observations. In some cases, more than one computer simulator, each with different degrees of fidelity, can be used to explore the physical system. In this…
While recent progress in quantum hardware open the door for significant speedup in certain key areas (cryptography, biology, chemistry, optimization, machine learning, etc), quantum algorithms are still hard to implement right, and the…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
The Institute for Solid State Physics (ISSP) at The University of Tokyo has been carrying out a software development project named ``the Project for Advancement of Software Usability in Materials Science (PASUMS)". Since the launch of…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…
Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
The importance of simulation at machine level in industrial environments is steadily increasing especially in the design and commissioning phase. Using models during the operation phase together with the real machine or plant is referred to…
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic…
Quantum computing is emerging as a promising technology, which is built on the principles of subatomic physics. By the time of writing, fully fledged practical quantum computers are not widely available. But research and development are…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
Quantum computers promise significant speedups in solving problems intractable for conventional computers but, despite recent progress, remain limited in scaling and availability. Therefore, quantum software and hardware development heavily…
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…
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…
The complexity is increasing rapidly in many areas of the automotive industry. The design of an automobile involves many different engineering disciplines, e. g., mechanical, electrical, and software engineering. The software of a vehicle…