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SACO: Symmetry Adapted Crystal Orbitals (Read 1616 times)
Gerrit-Jan Linker
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SACO: Symmetry Adapted Crystal Orbitals
16.10.11 at 21:04:11
 
SACO: Symmetry Adapted Crystal Orbitals
 
AOs: Atomic orbitals are used to buid a Fock matrix in real space: F(re)
Bloch: Bloch functions are formed from the AOs to give a Fock matrix in k-space: F(k)
SACO: F(k) becomes block diagonal  when creating Symmetry Adapted Crystal Orbitals.: n f(k)
Each f(k) block corresponds to an irreducible representation of the point group.
 
 
 
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Gerrit-Jan Linker
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