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Recap on Basis Sets

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.

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Recap on Basis Sets

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  1. Recap on Basis Sets Pablo Ordejon ICMAB-CSIC

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

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

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

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

  6. Energy vs. rc - Molecules H2O

  7. Energy vs. rc - Solids Bulk Fe

  8. Second-  in DZ bases

  9. Split Valence Gaussians SZ DZ

  10. Split Valence SIESTA SZ DZ

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

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

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