Browsing by Author "Cui, Ganglong"
Now showing items 1-2 of 2
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Efficient construction of nonorthogonal localized molecular orbitals in large systems.
(J Phys Chem A, 2010-08-26)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.
(Phys Chem Chem Phys, 2010-01-14)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 ...
