Related papers: Development of simulation package for atomic proce…
We explore using the Suggested Upper Merged Ontology (SUMO) to develop a semantic simulation. We provide two proof-of-concept demonstrations modeling transitions in a simulated gasoline engine using a general-purpose programming language.…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…
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…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware, however, are designed to…
We introduce Simulation Streams, a programming paradigm designed to efficiently control and leverage Large Language Models (LLMs) for complex, dynamic simulations and agentic workflows. Our primary goal is to create a minimally interfering…
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,…
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spatial and temporal scales. In this work, we advance the…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Extension of the open-source simulation package GSEIM for power electronics applications is presented. Recent developments in GSEIM, including those oriented specifically towards power electronic circuits, are described. Some examples of…
Granular materials are of critical interest to many robotic tasks in planetary science, construction, and manufacturing. However, the dynamics of granular materials are complex and often computationally very expensive to simulate. We…
We present a scalable, robust approach to creating quantum programs of arbitrary size and complexity. The approach is based on the true abstraction of the problem. The quantum program is expressed in terms of a high-level model together…
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…
Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…
Ongoing investigations to introduce software techniques suitable to support new experimental requirements for multi-scale simulation are discussed.
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
As large language models have shown remarkable capabilities in conversing via natural language, the question arises as to how LLMs could potentially assist chemical engineers in research and industry with domain-specific tasks. We generate…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
Previous work has presented our ongoing e orts to define a "reference semantics" for the UML, that is, a mathematically defined system model that is envisaged to cover all of the UML eventually, and that also carefully avoids the…