The influence of exchange-correlation potential on the total-energy calculations of Li, Na and K

Özet

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.