5:15 PM - 5:45 PM
[16p-A404-10] Theoretical Analysis of Hyper-Ordered Structures using Large-Scale DFT Calculations and Machine-Learning Methods
Keywords:First-principles calculations, Machine-learning methods
We have developed a DFT code CONQUEST, which enables us to perform large-scale first-principles calculations of complex materials having hyper-ordered structures. In this talk, we will survey the overview of CONQUEST and its applications on semiconductor nano-structured materials and complex domain patterns in a ferroelectric material. A newly proposed method based on unsupervised machine learning techniques to analyze the local atomic structures observed in large-scale DFT-MD simulations will be also introduced. It will be demonstrated that these methods are useful to clarify the unique properties of materials having hyper-ordered structures.