Perpustakaan Digital ITB

The necessity to calculate excitation spectra of complexes of unsaturated organic molecules stimulates the use of methods of density functional theory (DFT) as an inexpensive alternate to the accurate methods of ab initio wave function theory. However, applications of the time-dependent density functional theory (TDDFT) formalism to the description of charge-transfer excitations may lead to large errors in calculated excitation energies resulting from the so-called self-interaction error (SIE) of the approximate density functionals. SIE is an incomplete compensation of the electron self-repulsion by the approximate exchange-correlation functional. As a result of the SIE, the energy of charge-transfer excitations is strongly underestimated with the use of these functionals.