Turkish Journal of Physics
The Influence of Exchange-Correlation Potential on the Total-Energy Calculations of Li, Na and K
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.
TUĞLUOĞLU, N. and MUTLU, R. H. (1996) "The Influence of Exchange-Correlation Potential on the Total-Energy Calculations of Li, Na and K," Turkish Journal of Physics: Vol. 20: No. 3, Article 2. Available at: https://journals.tubitak.gov.tr/physics/vol20/iss3/2