Browsing by Author "Hu, Xiangqian"

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

Hu, Xiangqian; Yang, Weitao (J Chem Phys, 2010-02-07)

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, ...
Large Hyperpolarizabilities at Telecommunication-Relevant Wavelengths in Donor-Acceptor-Donor Nonlinear Optical Chromophores.

Nayak, Animesh; Park, Jaehong; De Mey, Kurt; Hu, Xiangqian; Duncan, Timothy V; Beratan, David N; Clays, Koen; ... (8 authors) (ACS Cent Sci, 2016-12-28)

Octopolar D2-symmetric chromophores, based on the MPZnM supermolecular motif in which (porphinato)zinc(II) (PZn) and ruthenium(II) polypyridyl (M) structural units are connected via ethyne linkages, were synthesized. These ...