Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:

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Presentation transcript:

Recap on Basis Sets Pablo Ordejon ICMAB-CSIC

Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:  (r) = 0 for r  r c (boundary condition) Energy shift by confinement: shorter r c means higher energy   E

Single-  (SZ) and First-  in MZ bases

Shape of the orbitals: r c O 2s orbital r c = 3 a.u.  E = 500 meV r c = 4.5 a.u.  E = 10 meV

Shape of the orbitals: r c Fe 3d orbital Fe 4s orbital r c = 6 a.u.  E = 400 meV r c = 10 a.u.  E = 5 meV

Energy vs. r c - Molecules H2OH2O

Energy vs. r c - Solids Bulk Fe

Second-  in DZ bases

Split Valence Gaussians SZ DZ

Split Valence SIESTA SZ DZ

Shape of the orbitals: DZ O 2s orbital  E = 10 meV SplitNorm 0.15

Shape of the orbitals: DZ O 2s orbital  E = 500 meV SplitNorm 0.15