2 papers
physics.chem-ph2007
Excitation energies from ground-state density-functionals by means of generator coordinates
E. Orestes, A. B. F. da Silva, K. Capelle
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equa…
physics.chem-ph2006
Simple quantitative estimate of the derivative discontinuity of the exchange-correlation functional in atoms and molecules
F. P. Rosselli, A. B. F. da Silva, K. Capelle
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standar…