相关论文: Complex $\mathrm{Ga}_{2}\mathrm{O}_{3}$ Polymorphs…

Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…

Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…

Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine…

The rapid development of Multimodal Large Language Models (MLLMs) has enabled the integration of multiple modalities, including texts and images, within the large language model (LLM) framework. However, texts and images are usually…

Phase change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) are ideal candidates for next-generation, non-volatile, solid-state memory due to the ability to retain binary data in the amorphous and crystal phases, and rapidly transition…

Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models…

Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…

Retrieval-Augmented Generation (RAG) has recently been extended to multimodal settings, connecting multimodal large language models (MLLMs) with vast corpora of external knowledge such as multimodal knowledge graphs (MMKGs). Despite their…

We provide theoretical consideration of intersubband transitions designed in the ultrawide bandgap Aluminum Gallium Oxide ((AlxGa1-x)2O3)/Gallium Oxide (Ga2O3)) quantum well system. Conventional material systems have matured into successful…

This paper addresses the problem of active learning of a multi-output Gaussian process (MOGP) model representing multiple types of coexisting correlated environmental phenomena. In contrast to existing works, our active learning problem…

The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…

High-Temperature Superconductors (HTS) such as YBa2Cu3O7-delta (YBCO) are essential for next-generation Tokamak fusion reactors, where Rare-Earth Barium Copper Oxides (REBCO) form the functional layers in HTS magnets. Because YBCO's…

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…

We demonstrate a novel class of trapping potentials, time-averaged adiabatic potentials (TAAP) which allows the generation of a large variety of traps and waveguides for ultracold atoms. Multiple traps can be coupled through controllable…

The phase change compound Ge$_2$Sb$_2$Te$_5$ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible transition between the crystalline and amorphous phases…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Silicon carbide (SiC) has long been a subject of study for its application in harsh environments. Existing empirical interatomic potentials for 3C-SiC show significant discrepancies in predicting the properties that are crucial in…