Reformulating Time-Dependent Density Functional Theory (TDDFT) with Non-orthogonal Localized Molecular Orbitals
نویسندگان
چکیده
منابع مشابه
Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.
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 TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic degrees of freedom and has been used ...
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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 molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling calculations of electronic structures...
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تاریخ انتشار 2009