NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
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Publication:777532
DOI10.1016/J.JCP.2020.109364zbMATH Open1436.82026OpenAlexW3009258718MaRDI QIDQ777532FDOQ777532
Authors: İ. Temizer, P. Motamarri, V. 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
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Computational density functional analysis in statistical mechanics (82M36) Finite element, Galerkin and related methods applied to problems in statistical mechanics (82M10)
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Cited In (9)
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Higher-order finite element methods for Kohn-Sham density functional theory
- A mixed basis density functional approach for one-dimensional systems with B-splines
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- B-splines and NURBS based finite element methods for Kohn-Sham equations
- A mesh-free convex approximation scheme for Kohn-sham density functional theory
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
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