Turkish Journal of PhysicsThe Influence of Exchange-Correlation Potential on the Total-Energy Calculations of Li, Na and K
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.
Turk. J. Phys., 20, (1996), 216-222.
Other articles published in the same issue: Turk. J. Phys.,vol.20,iss.3.