Generalized gradient approximation for solids and their surfaces

Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties for many densely-packed solids and their surfaces.Comment: 4pages, 2figures,2table

Regular article Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface

Abstract. The e€ect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H2 ® H3 ® H2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis set. The introduction of the self-interaction correction has a considerably larger e€ect on molecular geometry and vibrational frequencies than the inclusion of the exact exchange. We investigate the in¯uence of the selfinteraction error on the shape of the potential energy surface around the transition state of the hydrogen abstraction reaction. The decomposition of the selfinteraction error into correlation and exchange parts shows that the exchange self-interaction error is the main component of the energy barrier error. The best agreements with the experimental barrier height were achieved by self-interaction corrected B3LYP, B-LYP and B3PW functionals with errors of 1.5, 2.9 and 3.0 kcal/mol, respectively. Key words: Hydrogen abstraction reaction barrier ± Self-interaction components ± B3LYP and B3PW functionals ± Self-interaction corrected molecular geometries ± Self-interaction corrected total energies

Chemical Physics Letters 307 1999 469–478

www.elsevier.nlrlocatercplett New development in RECEP žrapid estimation of correlation energy from partial charges / metho