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

Tuǧluoǧlu N., Mutlu R.

Turkish Journal of Physics, vol.20, no.3, pp.216-222, 1996 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 20 Issue: 3
  • Publication Date: 1996
  • Journal Name: Turkish Journal of Physics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.216-222
  • Ankara University Affiliated: Yes

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.