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