NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
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Publication:777532
DOI10.1016/j.jcp.2020.109364zbMath1436.82026OpenAlexW3009258718MaRDI QIDQ777532
Phani Motamarri, İlker Temizer, Vikram Gavini
Publication date: 7 July 2020
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2020.109364
Computational density functional analysis in statistical mechanics (82M36) Finite element, Galerkin and related methods applied to problems in statistical mechanics (82M10)
Related Items
Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory, Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory, Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations, Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
Uses Software
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