Checking the validity of the correlated Thomas-Fermi functional in the pair density functional theory

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Higuchi, Katsuhiko^1 ; Higuchi, Masahiko^2

Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashi-Hiroshima 739-8527, Japan^1

Department of Physics, Faculty of Science, Shinshu University, Matsumoto 390-8621, Japan^2

关键词: Coupling constants;    Functional theory;    Numerical calculation;    Pair density;    Pair density-functional theory;    Reference data;    Thomas-Fermi;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012056/pdf
DOI  :  10.1088/1742-6596/454/1/012056

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

To check the validity of the recently proposed kinetic energy (KE) functional of the pair density (PD) functional theory, we perform the numerical calculation for the neutral Ne atom. This is the first computational trial for the PD functional theory which includes the KE functional that is approximately derived on the basis of the rigorous expression with the coupling-constant integration. In this work we adopt the correlated Thomas-Fermi functional as the approximate KE functional. Although it is shown that non-negligible errors exist in the resulting PD, the present results will be useful as reference data in cases of developing further the approximate KE functional.