Development of analysis methods for spin-orbit interactions in large-scale biomaterials

2014 Fiscal Year Final Research Report

• Project/Area Number: 25810015
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: National Institute for Materials Science
• Principal Investigator: NAKATA Ayako 独立行政法人物質・材料研究機構, 若手国際研究センター, NIMSポスドク研究員 (20595152)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 大規模計算 / 密度汎関数理論 / オーダーN計算 / 基底関数 / 生体分子 / スピン軌道相互作用

Outline of Final Research Achievements

The purpose of this research is to develop an efficient calculation method to analyze spin-orbit interactions in large systems such as biomolecules, based on large-scale density functional theory (DFT) calculations. Relativistic calculations including spin-orbit interactions are much more computational-cost consuming than usual non-relativistic calculations. Therefore, in this research, we have developed an efficient calculation method, which can contract primitive basis functions to be minimal while keeping the original accuracy, and succeeded in reducing the computational times of both closed- and open-shell calculations significantly.

Free Research Field

物理化学