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Unformatted text preview: DFT. I One starts from an initial guess for the density, and uses it to calculate the potential. I Using the potential, the KS equation is solved for the wavefunctions (matrix diagonalization). I Then new density is calculated, and the self-consistency is checked (i.e., did the n converge?). Initial guess n ( r ), n ( r ) Calculate potential V eff ( r ) = V ext ( r )+ V Hart [ n ]+ V xc [ n , n ] Solve KS equation [-½ ∇ 2 + V eff( r )] ψ i ( r ) = ε i ψ i ( r ) Calculate electron density n ( r ) = Σ i fi | ψ i( r )|2 Self-consistent? No Yes Output quantities ( E , f , ε ,...) Notes S±²²³´µ I A. Notes...
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.
- Winter '12