Related papers: Trends in atomistic simulation software usage
After the emergence of quantum mechanics and realising its need for an accurate understanding of physical systems, numerical methods were being used to undergo quantum mechanical treatment. With increasing system correlations and size,…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Quantum computing offers significant speedups for simulating physical, chemical, and biological systems, and for optimization and machine learning. As quantum software grows in complexity, the classical simulation of quantum computers,…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
This review gives a survey of numerical algorithms and software to simulate quantum computers.It covers the basic concepts of quantum computation and quantum algorithms and includes a few examples that illustrate the use of simulation…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
The development of semiempirical models to simplify quantum mechanical descriptions of atomistic systems is a practice that started soon after the discovery of quantum mechanics and continues to the present day. There are now many methods…
Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries,…
Over the past 27 years, quantum computing has seen a huge rise in interest from both academia and industry. At the current rate, quantum computers are growing in size rapidly backed up by the increase of research in the field. Significant…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
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…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Simulations inform all aspects of modern astrophysical research, ranging in scale from 1D and 2D test problems that can run in seconds on an astronomer's laptop all the way to large-scale 3D calculations that run on the largest…