Generalized gradient approximation asymptotic corrections

Most of the conventional xc functionals including the local density approximation (LDA) as well as more refined generalized gradient approximations (GGAs) fail to reproduce this asymptotic behavior correctly. As a consequence, these approximations yield rather poor results for properties where the asymptotic region of the xc potential is of crucial importance, e.g. for ionization potentials [4] or excitation energies [5] of atoms and molecules. 

A variety of modern (meta-)GGA (generalized gradient approximation) exchange-correlation (xc) energy functionals, such as the van Voorhis Scuseria functional, are evaluated. For reliable property calculations, improved xc potentials with correct asymptotic behavior, such as SAOP" and GRAC," have been developed. 

Furthermore, they examined the performance of different density functionals, including a local-density approximation and a generalized-gradient approximation as well as the functional of van Leeuwen and Baerends that has been constructed to have the correct asymptotic behaviour. Moreover, they considered different frequency-dependent processes, including third-harmonic generation [THG, corresponding to y( 3electric-field-induced second harmonic generation (EFISH, y( 2electro-optic Kerr effect [EOKO, y(—ft> optical rectification [OR, /S(0 [Pg.161]

Quantum Chemistry in Multiwavelet Bases Time-Dependent Density Functional Theory with Asymptotically Corrected Potentials in Local Density and Generalized Gradient Approximations. 

---