Improved lmto-ASA methods part II: total energy

摘要

In this paper we will present a way to improve the evaluation of total energies in LMTO calculations. The Kohn Sham energy functional (1) can be written in the form E(p)=T(p)+E_xc(p)+integral integral p(r)p(r')|r-r'|d~3rd~3r'+integral p(r)V_nuc(r)+sumfromR,R~;Z_RZ_R'|R-R/| Consider the electrostatic terms. These are hard to evaluate because the output charge density is a complicated non spherical function in space. In traditional LMTO calculations the charge density is first spheridised before E_ES is calculated. In this method p(r) is reduced to a sum of spherically symmetric balls of charge inside each ASA sphere (2).