Related papers: Trends in atomistic simulation software usage
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Ongoing investigations to introduce software techniques suitable to support new experimental requirements for multi-scale simulation are discussed.
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
Solid modeling is a technique underlying CAD software as we see it today, and its theories and algorithms are among the most fundamental milestones in the historical development of CAD. Basically, it has answered the question of what…
In recent years, quantum, quantum-inspired, and hybrid algorithms are increasingly showing promise for solving software engineering optimization problems. However, best-intended practices for conducting empirical studies have not yet well…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
Quantum matter, the research field studying phases of matter whose properties are intrinsically quantum mechanical, draws from areas as diverse as hard condensed matter physics, materials science, statistical mechanics, quantum information,…
With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…
In many plasmas, in particular in space science, protons govern much of the essential physics. Minority ions, suprathermal tails, and electrons at times account for additional details. However, electron effects usually appear on much…
Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
Semantic technologies are evolving and being applied in several research areas, including the education domain. This paper presents the outcomes of a systematic review carried out to provide an overview of the application of semantic…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Simulating the dynamics of non-equilibrium matter under extreme conditions lies beyond the capabilities of classical computation alone. Remarkable advances in quantum information science and technology are profoundly changing how we…
In the half century since the 1950s computer simulation has transformed our understanding of physics. The rare, expensive, slow, and bulky mainframes of World War II have given way to today's millions of cheap, fast, desksized workstations…
Open quantum systems are ubiquitous in the physical sciences, with widespread applications in the areas of chemistry, condensed matter physics, material science, optics, and many more. Not surprisingly, there is significant interest in…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…