Browsing Duke Scholarly Works by Subject "occupation numbers"

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Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function

Hu, Xiangqian; Yang, Weitao (AMER INST PHYSICS, 2010)

Based on Pulay's direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan-Hall (ARH) energy function, ...