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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/10843

Title: Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method
Authors: Ozaki, Taisuke
Toyoda, Masayuki
Keywords: Density functional theory
Hartree-Fock method
Finite element method
Atomic calculations
Issue Date: 2011-03-03
Publisher: Elsevier
Magazine name: Computer Physics Communications
Volume: 182
Number: 6
Start page: 1245
End page: 1252
DOI: 10.1016/j.cpc.2011.02.010
Abstract: An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method. The radial wave functions are expanded by cubic Hermite spline functions on a uniform mesh for x = √r, and all the associated integrals are analytically evaluated in conjunction with fitting procedures of the Hartree and the exchange-correlation potentials to the same cubic Hermite spline functions using a set of recurrence formulas. The total energy of atoms systematically converges from above, and the error algebraically decays as the mesh spacing decreases. When the mesh spacing d is taken to be 0.025/√Z bohr^<1/2>, the total energy for an atom of atomic number Z can be calculated within error of 10^<-7> hartree for both the LDA and HF methods. The equal applicability of the method to DFT and the HF method with a similar degree of high accuracy enables the method to be a reliable platform for development of new functionals in DFT such as hybrid functionals.
Rights: NOTICE: This is the author's version of a work accepted for publication by Elsevier. Taisuke Ozaki, Masayuki Toyoda, Computer Physics Communications, 182(6), 2011, 1245-1252, http://dx.doi.org/10.1016/j.cpc.2011.02.010
URI: http://hdl.handle.net/10119/10843
Material Type: author
Appears in Collections:z10-10-1. 雑誌掲載論文 (Journal Articles)

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