Development of a reliable first-principles calculation method using a many-body wave function

2021 Fiscal Year Final Research Report

• Project/Area Number: 18K13470
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
• Research Institution: Osaka University
• Principal Investigator: Ochi Masayuki 大阪大学, 理学研究科, 准教授 (10734353)
• Project Period (FY): 2018-04-01 – 2022-03-31
• Keywords: 第一原理計算 / 方法論開発 / 波動関数理論 / 電子相関効果

Outline of Final Research Achievements

Electronic structure in solids is determined by the complicated interaction among electrons, accurate theoretical analysis of which is very difficult. To resolve this problem, in this study, we developed a calculation method using a many-body wave function (a many-body function containing microscopic information of many electrons). In particular, we focused on the transcorrelated method. We developed our original computational code for a single atom, and combined it with another computational code for first-principles quantum Monte Carlo method, which is a well-known accurate calculation method. Then, we realized an efficient optimization of many-body wave functions. We also compare the stability and the accuracy of calculation among several optimization methods, which is an important knowledge for future wide application of this method.

Free Research Field

第一原理計算

Academic Significance and Societal Importance of the Research Achievements

固体の電子状態について正確な微視的情報を得ることは、様々な物質の性質の基礎的理解を得ることから、高性能材料の探索といった応用的課題の解決まで含め、非常に広い適用可能性と重要性を持つ。しかし、現状の理論計算手法では精度の限界を突破することが難しく、適用範囲が限られていた。本研究で開発した手法は系統的な精度向上可能性を持ち、そうした問題を解決するために非常に有望なものである。本研究で得られた知見をもとにさらなる開発が進むことで、第一原理計算の高精度化が促進されることが期待される。