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

DOI10.1016/J.JCP.2010.12.012zbMath1211.82005OpenAlexW2065981122MaRDI QIDQ630463

Sang-Kil Son

Publication date: 17 March 2011

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2010.12.012

zbMATH Keywords

Schrödinger equationunstructured gridsDFTdensity-functional theorypolyatomic moleculesnumerical grid-based methodVFDVoronoi-cell finite difference

Mathematics Subject Classification ID

Schrödinger operator, Schrödinger equation (35J10) Atomic physics (81V45) Finite difference methods for boundary value problems involving PDEs (65N06) Molecular physics (81V55) Combinatorial aspects of tessellation and tiling problems (05B45)

Uses Software

• GAMESS
• ARPACK
• Qhull
• OCTOPUS
• MIKA

Cites Work

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• High order finite volume approximations of differential operators on nonuniform grids
• On fast factorization pivoting methods for sparse symmetric indefinite systems
• A three-dimensional electrostatic particle-in-cell methodology on unstructured Delaunay-Voronoi grids
• An analysis of finite-difference and finite-volume formulations of conservation laws
• Voronoi-based finite volume methods, optimal Voronoi meshes, and PDEs on the sphere.
• Overview and recent advances in natural neighbour Galerkin methods
• Electronic structure calculations using self-adaptive multiscale Voronoi basis functions
• Meshfree methods for partial differential equations. International workshop, Univ. Bonn, Germany, September 11--14, 2001
• Thematic issue on time-dependent methods for quantum dynamics
• On the eigenfunctions of many-particle systems in quantum mechanics
• Overview and construction of meshfree basis functions: from moving least squares to entropy approximants
• The finite difference method at arbitrary irregular grids and its application in applied mechanics
• A vector identity for the Dirichlet tessellation
• Quadratures on a sphere
• The quickhull algorithm for convex hulls
• ARPACK Users' Guide
• Voronoi cell finite difference method for the diffusion operator on arbitrary unstructured grids
• Finite Volume Methods for Hyperbolic Problems
• Numerical integration in Natural Neighbour Galerkin methods

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