Exact exchange extension of the local spin density approximation in atoms: Calculation of total energies and electron affinities

 Stefano Baroni and Eda Tuncel

 Institut de Physique Theorique Ecole Poly technique Federale de Lausanne, Lausanne, Switzerland  

(Received 24 June 1983; accepted 2 September 1983)  

Total energies and electron ~nities of selected atoms are calculated in a local-spin-density scheme where the exchange is treated exactly. A much improved overall description of the electro~ic s~ructure is. o~tained with respect to the usual Hartree-Fock and local-spin-density approximations. The Jomt use of the exact expression for the exchange and of the local approximation for the correlation gives much better total energies and allows to avoid the failures of the abo~e two schemes in the calculation of negative-ion binding energies. The accuracy for total energies offirst and second row atoms is better than 2 eV, while the typical error for electron affinities is 0.2 eV.

 

 https://sci-hub.se/https://doi.org/10.1063/1.445795