相关论文: Efficient absolute interface energy calculations f…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
As technology scaling is approaching the physical limit, lithography hotspot detection has become an essential task in design for manufacturability. While the deployment of pattern matching or machine learning in hotspot detection can help…
Task-oriented integrated sensing, communication, and computation (ISCC) is a key technology for achieving low-latency edge inference and enabling efficient implementation of artificial intelligence (AI) in industrial cyber-physical systems…
Analyzing electromagnetic fields in complex, multi-material environments presents substantial computational challenges. To address these, we propose a hybrid numerical method that couples discrete exterior calculus (DEC) with surface…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
A thorough understanding of pattern selection is necessary for the control of solidification structures, which are dissipative structures created by irreversible processes. In this paper, we simulate solidification evolution with different…
Performance prediction is essential for energy-efficient computing in heterogeneous computing systems that integrate CPUs and GPUs. However, traditional performance modeling methods often rely on exhaustive offline profiling, which becomes…
We present a finite element discretisation to model the interaction between a poroelastic structure and an elastic medium. The consolidation problem considers fully coupled deformations across an interface, ensuring continuity of…
Surface effects can significantly impact the performance of nanophotonic and quantum photonic devices, especially as the device dimensions are reduced. In this work, we propose and investigate a novel approach to surface passivation to…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…
We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The quantitative characterization of the microstructure of random heterogeneous media in $d$-dimensional Euclidean space $\mathbb{R}^d$ via a variety of $n$-point correlation functions is of great importance, since the respective infinite…
Linear elastic fracture mechanics admit analytic solutions that have low regularity at crack tips. Current numerical methods for partial differential equations (PDEs) of this type suffer from the constraint of such low regularity, and fail…
The wetting behaviour of surfaces is important for various applications like super-hydrophobic surfaces, enhanced oil recovery, mining of metal ores and anti-icing surfaces etc. For rough surfaces, which are the rule rather than the…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…