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Development of the pair density functional theory and its validity check

对密度泛函理论的发展及其有效性检验

基本信息

批准号：
22540390
负责人：
KATSUHIKO Higuchi
金额：
$ 2.16万
依托单位：
Hiroshima University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2010
资助国家：
日本
起止时间：
2010-04-01 至 2014-03-31
项目状态：
已结题

项目摘要

The pair density (PD) functional theory is the theory that can reproduce the ground-state PD that contains more information on the electron-electron interaction than the electron density. In order to develop the PD functional theory, there exist two kinds of problems. One is how the kinetic energy (KE) is expressed as a functional of the PD. Another problem is how to set the search region of PDs.In this study, we have tackled with both two problems. Concerning the first problem, we have developed approximate forms of the KE functional both by utilizing relations and bounds as the restrictive conditions on the approximate functional and by utilizing the coupling-constant expression for the KE functional. Concerning the second problem, we have developed the PD functional theory utilizing the electron coordinates scaling (scaling method). We have successfully show the validities of both proposed approximate KE functionals and the scaling method through the actual calculations.

对密度泛函理论是能够再现基态的对密度泛函的理论，该对密度泛函包含比电子密度更多的关于电子-电子相互作用的信息。为了发展PD泛函理论，存在两类问题。一个是动能（KE）如何表示为PD的函数。另一个问题是如何设置PD的搜索区域。在本研究中，我们解决了这两个问题。关于第一个问题，我们已经开发了KE泛函的近似形式，利用关系和边界作为对近似泛函的限制条件，并通过利用KE泛函的耦合常数表达式。关于第二个问题，我们已经开发了PD功能理论，利用电子坐标标度（标度法）。通过实际计算，我们成功地证明了所提出的近似KE泛函和标度方法的有效性。