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Optimized local basis set for Kohn–Sham density functional theory
Electronic structure Kohn–Sham density functional theory Optimized local basis set Discontinuous Galerkin Trace minimization Molecular dynamics Pulay force GMRES Preconditioning
2015/7/14
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local ...