Development of first-principles calculation method using tensor decomposition

2014 Fiscal Year Final Research Report

• Project/Area Number: 25887017
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Condensed matter physics II
• Research Institution: The University of Tokyo
• Principal Investigator: KASAMATSU Shusuke 東京大学, 物性研究所, 助教 (60639160)
• Research Collaborator: SUGINO Osamu 東京大学, 物性研究所, 准教授 ; UEMURA Wataru 東京大学, 物性研究所, 特任研究員
• Project Period (FY): 2013-08-30 – 2015-03-31
• Keywords: 第一原理計算 / 配置間相互作用 / テンソル分解

Outline of Final Research Achievements

First-principles calculation refers to simulation methods for reproducing the behavior of matter in computers from the laws of quantum physics. It is expected that materials development can be sped up drastically by taking advantage of “computer experiments” using first-principles calculation. In reality, many approximations are employed since it is computationally intractable even on today’s fastest supercomputers when using the laws of quantum physics without approximation. Because of this, it has not been possible to attain acceptable levels of precision in many cases. In this work, we aimed for development of a first-principles methodology with high precision and wide applicability through the use of “tensor decomposition”, which has been gaining attention in the field of data component analysis.

Free Research Field

計算材料学