The Influence of Exchange-Correlation Potential on the Total-Energy Calculations of Li, Na and K

Authors

N. TUĞLUOĞLU
R. H. MUTLU

Abstract

Total energy calculations are carried out on lithium, sodium and potassium for six different exchange-correlation formulas employing the linear muffin-tin orbital method (LMTO) within the atomic-sphere approximation (ASA). It is shown that in the determination of the stable crystal structure, (total energy - exchange energy) is a more reliable quantity than the total energy itself for these metals.

DOI

-

First Page

216

Last Page

222

Recommended Citation

TUĞLUOĞLU, N, & MUTLU, R. H (1996). The Influence of Exchange-Correlation Potential on the Total-Energy Calculations of Li, Na and K. Turkish Journal of Physics 20 (3): 216-222. https://doi.org/-