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Unified Method of Electronic Structure Calculation Using Green Function Method

格林函数法电子结构计算的统一方法

基本信息

批准号：
11640348
负责人：
AKAI Hisazumi
金额：
$ 2.24万
依托单位：
Osaka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
1999
资助国家：
日本
起止时间：
1999 至 2000
项目状态：
已结题

项目摘要

We have developed a general package for electronic structure calculation using the Green's function method. A manual and some notes are also provided. The Green's function method is very useful for the systems where the superstructure, disorder, and doping effects are essential. The Green's function method can be easily applied for such systems. We have applied the KKR package and KKR-CPA-LDA packages on the following problems :(1) Mixed crystals and super-lattices of diluted-magnetic-semiconductors are investigated by use of the KKR-CPA-LDA package. In this case, not only the chemical disorder but also the magnetic disorder, namely, the random arrangement of up and down atomic magnetic moments should be treated in order to describe the spin-glass states as well as the ferromagnetic one. Our package turned out to be powerful in treating such systems.(2) We have calculated the electronic structure of Cr/Fe super lattices by use of the KKR package. In particular, we tested the parallel computing in addition to the vectorization. The benchmark finally recorded the acceleration of around factor 300, which is more than expected.(3) Pyrite-type chalcogenide mixed crystals are treated. by use of the KKR-CPA-LDA package. In order to treat the open structure for such systems, we developed a method that enables us to introduce many empty spheres. This finally increases the accuracy of the calculation greatly.

我们开发了使用格林函数方法进行电子结构计算的通用包。还提供了手册和一些注释。格林函数方法对于上层建筑、无序和掺杂效应至关重要的系统非常有用。格林函数方法可以很容易地应用于此类系统。我们将KKR封装和KKR-CPA-LDA封装应用于以下问题：(1)利用KKR-CPA-LDA封装研究了稀磁半导体的混合晶体和超晶格。在这种情况下，不仅需要处理化学无序，还需要处理磁无序，即上下原子磁矩的随机排列，以便描述自旋玻璃态和铁磁态。事实证明，我们的软件包在处理此类系统方面非常强大。(2) 我们利用 KKR 软件包计算了 Cr/Fe 超晶格的电子结构。特别是，除了矢量化之外，我们还测试了并行计算。基准测试最终记录到了300倍左右的加速度，超出了预期。(3)对黄铁矿型硫族化物混晶进行了处理。通过使用 KKR-CPA-LDA 包。为了处理此类系统的开放结构，我们开发了一种方法，使我们能够引入许多空球体。这最终大大提高了计算的准确性。