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.

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