Related papers: Trends in atomistic simulation software usage
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…
The advent of electronic computers has revolutionised the application of statistical mechanics to the liquid state. Computers have permitted, for example, the calculation of the phase diagram of water and ice and the folding of proteins.…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
Scientific computation is a discipline that combines numerical analysis, physical understanding, algorithm development, and structured programming. Several yottacycles per year on the world's largest computers are spent simulating problems…
Quantum computing (QC) has experienced rapid growth in recent years with the advent of robust programming environments, readily accessible software simulators and cloud-based QC hardware platforms, and growing interest in learning how to…
As a complement to experimental and theoretical approaches, numerical modeling has become an important component to study asteroid collisions and impact processes. In the last decade, there have been significant advances in both…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
The tools used to engineer something are just as important as the thing that is actually being engineered. In fact, in many cases, the tools can indeed determine what is engineerable. In fusion and fission1 energy engineering, software has…
Computation, the use of a computer to solve, simulate, or visualize a physical problem, has revolutionized how physics research is done. Computation is used widely to model systems, to simulate experiments, and to analyze data. Yet, in most…
Future quantum computers are anticipated to be able to perform simulations of quantum many-body systems and quantum field theories that lie beyond the capabilities of classical computation. This will lead to new insights and predictions for…
Computer simulations of amphiphilic systems are reviewed. Research areas cover a wide range of length and time scales, and a whole hierarchy of models and methods has been developed to address them all. They range from atomistically…
Due to complexity of the systems and processes it addresses, the development of computational quantum physics is influenced by the progress in computing technology. Here we overview the evolution, from the late 1980s to the current year…
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…