相关论文: Neural Network-Driven Molecular Insights into Alka…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…

Ultrathin GaN nanowires (NWs) are attractive to maximize surface effects and as building block in high-frequency transistors. Here, we introduce a facile route for the top-down fabrication of ordered arrays of GaN NWs with aspect ratios…

We address the mechanism of early stages of growth and shape transition of the unique nanowall network (NwN) nanostructure of GaN by experimentally monitoring its controlled growth using PA-MBE and complementing it by…

Understanding the atomic-scale mechanisms governing metal-mediated nucleation and growth of gallium nitride (GaN) and related alloys is critical for tailoring their structural and functional properties in advanced electronic,…

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…

Plasma etching, a critical process in semiconductor fabrication, utilizes hydrofluorocarbons both as etchants and as precursors for carbon film formation, where precise control over film growth is essential for achieving high…

Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…

Developing high quality GaN/dielectric interfaces is a fundamental step for manufacturing GaN vertical power transistors. In this paper, we quantitatively investigate the effect of planar etching treatment and trench formation on the…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Precise monitoring of etch depth and the thickness of insulating materials, such as Silicon dioxide and silicon nitride, is critical to ensuring device performance and yield in semiconductor manufacturing. While conventional ex-situ…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…

The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In…

Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…

Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…