相关论文: TribChem: a Software for the First-principles, Hig…
Processing-In-Memory (PIM) is a novel approach that augments existing DRAM memory chips with lightweight logic. By allowing to offload computations to the PIM system, this architecture allows for circumventing the data-bottleneck problem…
We present the software library libCreme which we have previously used to successfully calculate convex-roof entanglement measures of mixed quantum states appearing in realistic physical systems. Evaluating the amount of entanglement in…
This study investigates human-computer interface generation based on diffusion models to overcome the limitations of traditional template-based design and fixed rule-driven methods. It first analyzes the key challenges of interface…
Technological advances are in part enabled by the development of novel manufacturing processes that give rise to new materials or material property improvements. Development and evaluation of new manufacturing methodologies is labor-,…
It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
This master thesis introduces the idea of dynamic cutoffs in molecular dynamics simulations, based on the distance between particles and the interface, and presents a solution for detecting interfaces in real-time. Our dynamic cutoff method…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
We present example applications of an approach to first-principles calculations of vibrational properties of materials implemented within the Exabyte.io platform. We deploy models based on the Density Functional Perturbation Theory to…
Determining the atomic configuration of an interface is one of the most important issues in materials science research. Although theoretical simulations are effective tools, an exhaustive search is computationally prohibitive due to the…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Spreadsheets are the go-to tool for computerized calculation and modelling, but are hard to comprehend and adapt after reaching a certain complexity. In general, cognition of complex systems is facilitated by having a higher order mental…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We introduce a general-purpose framework for interconnecting scientific simulation programs using a homogeneous, unified interface. Our framework is intrinsically parallel, and conveniently separates all component numerical modules in…
In modern software development, the JavaScript ecosystem of various frameworks and libraries used to develop contemporary web applications presents many advantages. JavaScript is a widely known interpreted programming language, simple to…
High-Level Synthesis allows hardware designers to create complex RTL designs using C/C++. The traditional HLS workflow involves iterations of C/C++ simulation for partial functional verification and HLS synthesis for coarse timing…
Thermally aware design of 2.5D and 3D advanced packaging systems will require fast, accurate, and powerful thermal analysis of chiplets, stacks, and packages. These systems contain multiple materials with non-linear heat transfer properties…
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…
Models for finite-rate-chemistry in underresolved flows still pose one of the main challenges for predictive simulations of complex configurations. The problem gets even more challenging if turbulence is involved. This work advances the…