New answers tagged

0 votes

Dirac exchange energy and X_alpha LDA methods

You can get the LDA energy in spin-polarized form (LSDA), or spin-unpolarized (LDA). For a closed-shell system this will give exactly the same energy. In LSDA you work with rho-alpha (=0.5*rho) and ...
MSwart's user avatar
  • 761
2 votes
Accepted

Dirac exchange energy and X_alpha LDA methods

How is LSDA exchange energy is derived? LSDA exchange is computed from the homogeneous electron gas from the expression for exact exchange; see any standard textbook on electronic structure with ...
Susi Lehtola's user avatar
  • 16.9k

Top 50 recent answers are included