Linear response time-dependent density functional theory for van der Waals coefficients.
A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.
Chu
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ITAMP Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA.
Dalgarno
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