A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Daniel Sethio,
Emily Azzopardi,
Ignacio Fdez. Galván
et al.
Abstract:In this work, three versions of self-consistent field/ Kohn−Sham density functional theory (SCF/KS-DFT) orbital optimization are described and benchmarked. The methods are a modified version of the geometry version of the direct inversion in the iterative subspace approach (which we call r-GDIIS), the modified restricted step rational function optimization method (RS-RFO), and the novel subspace gradient-enhanced Kriging method combined with restricted variance optimization (S-GEK/ RVO). The modifications intr… Show more
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