Related papers: The CECAM Electronic Structure Library and the mod…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
Designing scientific instrumentation often requires exploring large, highly constrained design spaces using computationally expensive physics simulations. These simulators pose substantial challenges for integrating evolutionary computation…
IEC 61131-3 Structured Text (ST) is a widely used programming language for programmable logic controllers (PLCs) in automation systems. However, generating ST code with LLMs poses unique challenges due to limited data in public training…
What is Software Architecture? The rules, paradigmen, pattern that help to construct, build and test a serious piece of software. It is the practical experience boiled down to abstract level. Software Architecture builds on System…
Many reasoning, planning, and problem-solving tasks share an intrinsic algorithmic nature: correctly simulating each step is a sufficient condition to solve them correctly. This work studies to what extent Large Language Models (LLMs) can…
It has been argued that computational thinking should precede computer programming in the course of a career in computing. This argument is the basis for the slogan "logic first, syntax later" and the development of many cryptic syntax…
Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…
Structural equation modelling (SEM) is a multivariate statistical technique for estimating complex relationships between observed and latent variables. Although numerous SEM packages exist, each of them has limitations. Some packages are…
Large Language Models (LLMs) have made significant strides in code generation and problem solving. Current approaches employ external tool-based iterative debuggers that use compiler or other tool-based runtime feedback to refine coarse…
Exascale computing will feature novel and potentially disruptive hardware architectures. Exploiting these to their full potential is non-trivial. Numerical modelling frameworks involving finite difference methods are currently limited by…
Experiments require human decisions in the design process, which in turn are reformulated and summarized as inputs into a system (computational or otherwise) to generate the experimental design. I leverage this system to promote a language…
Background: Classifications in meta-research enable researchers to cope with an increasing body of scientific knowledge. They provide a framework for, e.g., distinguishing methods, reports, reproducibility, and evaluation in a knowledge…
Maintainable and general software allows developers to build robust applications efficiently, yet achieving these qualities often requires refactoring specialized solutions into reusable components. This challenge becomes particularly…
Quantum algorithms for computational linear algebra promise up to exponential speedups for applications such as simulation and regression, making them prime candidates for hardware realization. But these algorithms execute in a model that…
Modern LLM agents increasingly create their own tools at runtime -- from Python functions to API clients -- yet existing benchmarks evaluate them almost exclusively by downstream task completion. This is analogous to judging a software…
This paper presents a SysML-based approach to enhance functional and software development process within an industrial context. The recent changes in technology such as electromobility and increased automation in heavy construction…
The aim of the FESCA workshop is to bring together junior researchers from formal methods, software engineering, and industry interested in the development and application of formal modelling approaches as well as associated analysis and…
Design of an efficient thread-safe concurrent data structure is a balancing act between its implementation complexity and performance. Lock-based concurrent data structures, which are relatively easy to derive from their sequential…
Context: Empirical Software Engineering (ESE) faces increasing challenges due to data scale, methodological complexity, and reproducibility concerns. Large Language Models (LLMs) have emerged as promising tools to support empirical…