상길! 홈페이지 상길이를 만나요| ZanNavi's space
  현재위치 ► ZanNavi's space : iBib : Abstract  

----------------------------------------------------------------------
iBib | list | admin

Abstract of [Son11]

[Son11]
Download a PDF: 243kb

Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids

Sang-Kil Son

J. Comput. Phys. 230, 2160–2173 (2011)

[bib][BibTeX][pdf][pdf][link]doi:10.1016/j.jcp.2010.12.012

We introduce a new numerical grid-based method on unstructured grids in the three-dimensional real-space to investigate the electronic structure of polyatomic molecules. The Voronoi-cell finite difference (VFD) method realizes a discrete Laplacian operator based on Voronoi cells and their natural neighbors, featuring high adaptivity and simplicity. To resolve multicenter Coulomb singularity in all-electron calculations of polyatomic molecules, this method utilizes highly adaptive molecular grids which consist of spherical atomic grids. It provides accurate and efficient solutions for the Schrödinger equation and the Poisson equation with the all-electron Coulomb potentials regardless of the coordinate system and the molecular symmetry. For numerical examples, we assess accuracy of the VFD method for electronic structures of one-electron polyatomic systems, and apply the method to the density-functional theory for many-electron polyatomic molecules.

Tags: VFD, Voronoi, molecule, DFT, H2+, H3++, H2O, N2, benzene, KU


made by ZN

----------------------------------------------------------------------

이 페이지의 최종수정일: 2021.2.2
Copyright (C) 2000-2024 손상길
저작권에 대한 본 사항이 명시되는 한, 어떠한 정보 매체에 의한 본문의 전재나 발췌도 무상으로 허용됩니다. [copyleft]