Development of integrated simulation method for elucidation of electronic properties of nanostructures

2017 Fiscal Year Final Research Report

• Project/Area Number: 26286085
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Computational science
• Research Institution: The University of Tokyo
• Principal Investigator: Tsuneyuki Shinji 東京大学, 大学院理学系研究科(理学部), 教授 (90197749)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: 第一原理電子状態計算 / 分割統治法 / ナノ構造

Outline of Final Research Achievements

First-principles electronic state calculation based on based on the density functional theory is a powerful tool for computing the electronic states and energies of materials with high accuracy. Since the computational cost usually increases in proportion to the cube of the number of atoms N, a divide and conquer method has been developed in which the system is divided into small subsystems (fragments) to reduce the cost to the first power of N. However, Since the electronic state spread to the system and its energy spectrum cannot be calculated, the range of use has been limited.
Therefore, we developed a method to compose the Hamiltonian of the whole system by using the wavefunctions and energy spectra of the fragments calculated by the divide and conquer method. As a result, it became possible to calculate the electronic energy spectrum of the whole system at a high speed and in a simple manner.

Free Research Field

物性理論