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Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Transition-metal-oxide based resistance random access memory is a promising candidate for next-generation universal non-volatile memories. Searching and designing appropriate new materials used in the memories becomes an urgent task. Here,…
Tetramethylammonium (TMA) cadmium azide, is a new perovskite-like compound which undergoes a series of first-order phase transitions, including a ferroelastic transition above room temperature. Understanding the order-disorder structural…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This…
The metallic interface between two oxide insulators, such as LaAlO3/SrTiO3 (LAO/STO), provides new opportunities for electronics and spintronics. However, due to the presence of multiple orbital populations, tailoring the interfacial…
The ability to control waves at the nanoscale has attracted considerable attention to ultrathin metasurface lenses (metalenses) in optical imaging and encryption systems. We propose an approach to active tuning metasurfaces by integrating…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…
Black TiO2 nanoparticles with a crystalline-core and amorphous-shell structure exhibit superior optoelectronic properties in comparison with pristine TiO2. The fundamental mechanisms underlying these enhancements, however, remain unclear,…
The growing energy demands of information and communication technologies, driven by data-intensive computing and the von Neumann bottleneck, underscore the need for energy-efficient alternatives. Resistive random-access memory (RRAM)…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Advances in opto-electronics are often led by discovery and development of materials featuring unique properties. Recently the material class of transparent conductive oxides (TCO) has attracted attention for active photonic devices…
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic…
Tantalum is studied by the method of point-contact (PC) spectroscopy: the parameter ${{\lambda }_{pc}}$ and the absolute intensity of the PC EPI function are determined, and the form of the EPI function is determined more accurately. Both…
Cadmium telluride (CdTe), lead sulfide (PbS), and indium tin oxide (ITO) play crucial roles in various electronic applications where laser treatment enables precise modification of their distinctive electronic characteristics. This study…