Pseudopotentials from orbital-dependent exchange-correlation functionals

A. Höck, E. Engel
1998 Physical Review A. Atomic, Molecular, and Optical Physics  
Norm-conserving pseudopotentials are generated on the basis of the optimized potential method ͑OPM͒, combining the exact exchange with two different correlation functionals, i.e., the orbital-dependent form of Colle and Salvetti ͑CS͒ ͓Theor. Chim. Acta 37, 329 ͑1975͔͒ and the local density approximation ͑LDA͒. Application of both types of OPM pseudopotentials to a number of diatomic molecules leads to substantially different predictions for spectroscopic constants, thus indicating the
more » ... of a suitable choice for the correlation functional to be used in the OPM context. Moreover, while the CS values are closer to the experimental data, our results nevertheless indicate that a really adequate correlation functional for use with the exact exchange is not yet available. In any case, both variants of the OPM-based pseudopotentials show an improved transferability compared with standard LDA pseudopotentials.
doi:10.1103/physreva.58.3578 fatcat:kvb5aa6wgjdnrbohoryti7nffm