New answers tagged numerical-convergence
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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 ...
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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 ...
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