Fiolhais, Phys. Rev. B, 46, 6671 (1992). Atoms, Molecules, Solids, and Surfaces Application of the Generalized Gradient Approximation for Exchange and Correlation. [Pg.77]

Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms molecules, solids, and surfaces applications of the generalized gradient approximation for exchange and correlation, Phys Rev B, 46 6671—6687... [Pg.195]

In spite of the impressive progress which has been achieved with conventional ab-initio methods as the Configuration-Interaction or Coupled-Cluster schemes in recent years density functional theory (DFT) still represents the method of choice for the study of complex many-electron systems (for an overview of DFT see [1]). Today DFT covers an enormous variety of fields, ranging from atomic [2,3], cluster [4,5] and surface physics [6,7] to the material sciences [8-10]. and theoretical biophysics [11-13]. Moreover, since the introduction of the generalized gradient approximation DFT has become an accepted method also for standard quantum chemical applications [14,15]. Given this tremendous success of nonrelativistic DFT the question for a relativistic extension (RDFT) arises quite naturally in view of the large number of problems in which relativistic effects play an important role (see e.g. Refs.[16,17]). [Pg.524]

Causa, M., Dovesi, R., Pisani, C., and Roetti, C. (1986) Electronic structure and stability of different crystal phases of magnesium oxide, Phys. Rev. B 33, 1308-1316. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C. (1992) Atoms, molecules, solids, and surfaces applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671-6687. [Pg.155]

Exchange-correlation functionals, which determine the reliability of Kohn-Sham calculations, are compared in terms of the basic concepts in their development, and for their features and problems, in Chap. 5. This chapter uses as examples the major local density approximation (LDA) and generalized gradient approximation (GGA) exchange-correlation functionals and meta-GGA, hybrid GGA, and semi-empirical functionals to enhance the degree of approximation in terms of their concepts, applicabilities, and problems. [Pg.208]

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