Kohn-Sham theory adiabatic connection methods

By using linear-response theories, dispersion interactions can be calculated directly in the framework of the Kohn-Sham method. The adiabatic connection/fluctuation-dissipation theorem (AC/FDT) method is a linear-response theory for exactly calculating dispersion interactions within the framework of the Kohn-Sham method (Langreth and Perdew 1975). In this AC/FDT method, electron correlation is calculated as the energy response quantity for the spontaneous fluctuations of electronic motions coming from the perturbation of the interelectronic interactions, as follows ... [Pg.137]

Section 11.2 presents the non-variational theory. In Sect. 11.3 Kohn-Sham-like equations are obtained through adiabatic connection. Density scaling is applied to obtain a generalized Kohn-Sham scheme in Sect. 11.4. The optimized potential and the KLI methods are generalized in Sect. 11.5. The last section is devoted to illustrative examples and discussion. [Pg.186]