ClusterES

swMATH18311MaRDI QIDQ30154FDOQ30154

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Described by source

• A spectral scheme for Kohn-Sham density functional theory of clusters

Cited In (10)

• A novel tetrahedral spectral element method for Kohn-Sham model
• Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
• NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
• Gaussian basis implementation of the charge patching method
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Fast solution of Schrödinger's equation using linear combinations of plane waves
• Phase transformations and compatibility in helical structures
• A block Chebyshev-Davidson method for linear response eigenvalue problems
• Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
• Computation of real-valued basis functions which transform as irreducible representations of the polyhedral groups

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