Improvements of the first-principles calculations on anharmonic lattice vibrations

2017 Fiscal Year Final Research Report

• Project/Area Number: 15H03601
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Computational science
• Research Institution: The University of Tokyo
• Principal Investigator: IWATA Jun-ichi 東京大学, 大学院工学系研究科(工学部), 講師 (70400695)
• Co-Investigator(Kenkyū-buntansha): 内田 和之 京都産業大学, 理学部, 准教授 (10393810)
• Co-Investigator(Renkei-kenkyūsha): KATSURA Yukari 東京大学, 大学院新領域創成科学研究科, 助教 (00553760)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 第一原理計算 / 密度汎関数 / 並列計算 / 実空間法 / 摂動論 / 格子振動 / 熱

Outline of Final Research Achievements

The importance of the first principles calculation for the anharmonic effect of lattice vibration, which are related to design thermo electric materials and quantitatively evaluate electron - lattice interactions, has been increasing very much in recent years. The result of this research project is to implement calculation functions by linear and nonlinear density functional perturbation method and tools useful for analysis of lattice deformation and disturbed system in the first principle calculation program "RSDFT" for massively parallel computers. We aim to provide tools that contribute to material design related to the lattice and heat. We also conducted research on random electronic states such as SiGe alloys which show interesting electronic states as a thermoelectric conversion material.

Free Research Field

計算物質化学