Related papers: DASP: Defect and Dopant ab-initio Simulation Packa…
Cyber-Physical Systems (CPS) provide enormous potential for innovation but a precondition for this is that the issue of dependability has been addressed. This paper presents the concept of a Digital Dependability Identity (DDI) of a…
This paper deals with the asymptotic behavior and FEM error analysis of a class of strongly damped wave equations using a semidiscrete finite element method in spatial directions combined with a finite difference scheme in the time…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
The rapidly growing computational demands of deep neural networks require novel hardware designs. Recently, tunable nanoelectronic devices were developed based on hopping electrons through a network of dopant atoms in silicon. These "Dopant…
Embedded systems use increasingly complex software and are evolving into cyber-physical systems (CPS) with sophisticated interaction and coupling between physical and computational processes. Many CPS operate in safety-critical environments…
In this research, we introduce a unified end-to-end Automated Defect Classification-Detection-Segmentation (ADCDS) framework for classifying, detecting, and segmenting multiple instances of semiconductor defects for advanced nodes. This…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
High-Entropy Materials are composed of multiple elements on comparatively simpler lattices. Due to the multicomponent nature of such materials, the atomic scale sampling is computationally expensive due to the combinatorial complexity. We…
Identifying the optimal diagnostic test and hardware system instance to infer reliability characteristics using field data is challenging, especially when constrained by fixed budgets and minimal maintenance cycles. Active Learning (AL) has…
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
$\Delta$SCF with constrained occupations have been wildly used to investigate the excited-state and optical properties of defects. Recent studies have demonstrated that combining $\Delta$SCF with hybrid functionals yields good accuracy in…
We have developed a versatile software package for the simulation of di-electron production in $pp$ and $dp$ collisions at SIS energies. Particular attention has been paid to incorporate different descriptions of the Dalitz decay $\Delta…
Despite the numerous uses of semidefinite programming (SDP) and its universal solvability via interior point methods (IPMs), it is rarely applied to practical large-scale problems. This mainly owes to the computational cost of IPMs that…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…