Browsing Duke Scholarly Works by Author "Cui, Ganglong"

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Efficient Construction of Nonorthogonal Localized Molecular Orbitals in Large Systems

Cui, Ganglong; Yang, Weitao (AMER CHEMICAL SOC, 2010)

Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs) The most compact representation is provided by nonorthogonal localized ...
Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals

Cui, Ganglong; Yang, Weitao (ROYAL SOC CHEMISTRY, 2010)

Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of ...