First-principles description of short- and long-range correlation effects in strongly correlated systems based on the wave function theory

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K17724
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Osaka University
• Principal Investigator: Ochi Masayuki 大阪大学, 理学研究科, 助教 (10734353)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 第一原理計算 / 波動関数理論 / 強相関電子系 / 理論手法開発

Outline of Final Research Achievements

This project aimed to develop a new theoretical method for describing the electronic structure in solids with high accuracy. We used the wave function theory to enable the description of the complex electronic correlation effects, which are defined as the effects beyond the mean-field-like treatment of the electron-electron interaction. We found that our theoretical method well reproduces the electronic structure of transition metal oxides, which are difficult to deal with by conventional methods. In addition, we clarified the future tasks for applying our method to a wide range of materials.

Free Research Field

第一原理電子状態計算