Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals

Abstract

To demonstrate that there are specific temperature effects in the description of static and dynamic polarizabilities which arise from generalized gradient approximation exchange-correlation functionals that obey distinctive asymptotic constraints, we present calculations for a test set of small molecules, at the experimental geometry, at the optimized ground-state geometry, and at the Born-Oppenheimer molecular dynamics geometries that arise from simulating a temperature of 300K. The results indicate that a functional with the correct asymptotic potential (CAP) provides a better description at room temperature than does a GGA functional with an exponentially decaying exchange potential such as PBE.