B88 exchange functional recovering the local spin density linear response

作者：del Campo J M^*

来源：Theoretical Chemistry Accounts, 2016, 135(7): 179.

DOI：10.1007/s00214-016-1929-2

• Density functional theory
• Generalized gradient approximation
• Constraint satisfaction
• Local spin density linear response

Following the strategy described in the landmark paper generalized gradient approximation (GGA) made simple (Perdew et al. in Phys Rev Lett 77(18):3865, 1996), we have constructed a non-empirical Becke 1988 enhancement factor (neB). The local spin density linear response constraint was imposed on the Becke 1988 enhancement factor (B88) leading to a parameter value of 0.00336, which is 20 % lower than the original fitted value 0.0042 and, therefore, decreases the gradient contribution to the exchange energy with respect to the original B88 functional. The results on typical test sets, in particular for predicting the heats of formation, showed that global hybrid neBPBE0 delivers a mean average error of 4.59 kcal/mol, which competes with results obtained with non-empirical meta-GGA functionals, making it an attractive simple hybrid functional to be used for molecular calculations for this rung of Perdew's classification of functionals.

• 出版日期2016-7-6