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Voronoicell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids
SangKil Son
J. Comput. Phys. 230, 2160–2173 (2011) [BibTeX][pdf]doi:10.1016/j.jcp.2010.12.012
We introduce a new numerical gridbased method on unstructured grids in the threedimensional realspace to investigate the electronic structure of polyatomic molecules.
The Voronoicell 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 allelectron 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 allelectron 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 oneelectron polyatomic systems, and apply the method to the densityfunctional theory for manyelectron polyatomic molecules.
Tags: VFD,
Voronoi,
molecule,
DFT,
H2+,
H3++,
H2O,
N2,
benzene,
KU
