Browsing Duke Faculty Scholarship by Author "0373708"

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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, ...
Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules

Hu, Xiangqian; Xiao, Dequan; Keinan, Shahar; Therien, Michael; Yang, Weitao; Beratan, David (AMER CHEMICAL SOC, 2010)

Successfully predicting the frequency dispersion of electronic hyperpolarizabilities is an unresolved challenge in materials science and electronic structure theory. We show that the generalized Thomas-Kuhn sum rules, ...