Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap

摘要

A local Kohn-Sham (KS) exchange-correlation potential is derived by localizing the second-order self-energy operator, using approximations to the linear response Sham-Schliiter equation. Thanks to the use of the resolution-of-identity technique for the calculation of the self-energy matrix elements, the method is very efficient and can be applied to large systems. The authors investigate the KS energy gaps and lowest excitation energies of atoms and small- and medium-size molecules. Reference KS energy gaps (from accurate densities) of atoms and small molecules can be reproduced with great accuracy. For larger systems they found that the KS energy gap is smaller than the one obtained from the local-density approximation, showing the importance of an ab initio correlation in the Kohn-Sham potential.