Development of multiphysics simulator using perceptron type interatomic model

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K14110
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Materials/Mechanics of materials
• Research Institution: The University of Tokyo
• Principal Investigator: Umeno Yoshitaka 東京大学, 生産技術研究所, 准教授 (40314231)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: ナノマイクロ材料力学 / 原子モデル解析

Outline of Final Research Achievements

This study aimed to establish a scheme of multiphysics simulation for large-scale atomistic models, which had been long-awaited to realize highly accurate design method for functional devices. We constructed an algorithm to output interatomic energy and information of electron structures (e.g. electron density of states) from atomistic structures, based on perceptron-type energy functions, which is one of artificial neural network (ANN) models. We focused on electron density of states and succeeded in the establishment of an ANN model to obtain integrated electron density of states as a function of electron energy level.

Free Research Field

計算材料科学、材料力学