Comparison of Finite Element Approach and LCAO Analysis with SIWB Method for a Molecule Including an Anion in a Discrete Variational Density Functional Theory

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概要

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• An anion (negative ion) such as O2−, which is stable in a molecule/solid, sometimes cannot bind an attached electron in a vacuum and emits an electron. To describe an anion, the author previously developed the SIWB (surrounding or solid Coulomb-potential-induced well for basis set) method for a linear combination of atomic orbitals (LCAO) calculated numerically in a discrete variational (DV) density functional theory (DFT). For the generation of basis atomic orbitals, the DV method usually adds a well potential to the potential for electrons to stabilize the electrons. There was no reasonable method for determining the depth and radius of the well and the usual well depth has a relatively deep value of about −1 Eh independent of electron attachment tendency. In contrast, the SIWB method adds a well potential solely for generating and improving anion basis atomic orbital functions and uniquely determines the depth and radius of the well, which is relatively shallow, considering the Coulomb potential arising from the surrounding nuclei and electron cloud in a molecule/solid. This article aims to attempt calculations for the one-electron wave function of a molecule including an anion using the finite element method, which adopts a basis set localized in a small region on a space lattice that is suitable for the wave function behavior of an anion. The finite element results were compared not only to results from the usual LCAO method with a relatively deep well (denoted as LCAO−N), but also to those from the improved LCAO method with the SIWB scheme (denoted as LCAO−SIWB). It emerged from the present study that the finite element results for the anion are consistent with the LCAO−SIWB results.

• 日本コンピュータ化学会の論文

著者

• Fukushima Kimichika

  Advanced Energy Design and Engineering Department, Isogo Nuclear Engineering Center, Toshiba Corporation, 8, Shinsugita-cho, Isogo-ku, Yokohama 235-8523, Japan

• FUKUSHIMA Kimichika

  Advanced Reactor System Engineering Department, Toshiba Nuclear Engineering Service Corporation, 8, Shinsugita-cho, Isogo-ku, Yokohama, 235-8523, Japan

• SATO Hikaru

  Emeritus, Department of Physics, Hyogo University of Education, Shimokume, Kato-shi, Hyogo 673-1494, Japan

関連論文

• Electronic Structure Calculations for Au-doped Ge and Si with a Possible High Thermoelectric Power
• Comparison of Finite Element Approach and LCAO Analysis with SIWB Method for a Molecule Including an Anion in a Discrete Variational Density Functional Theory

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