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Density matrix (Read 1483 times)
Gerrit-Jan Linker
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Density matrix
04.11.13 at 08:11:26
 
Density matrix
 
A density matrix D can be constructed when using the LCAO ansatz for the creation of MO's.
 
LCAO wavefunction: ψk = ∑iCikФi , where the sum runs over atomic orbitals that are combined by (we assume real) coefficients Cki. These coefficients form a matrix C for all orbitals k where each row corresponds to a given wavefunction ψk and where the columns contain the LCAO expansion coefficients.
 
The density matrix D consists of products of coefficients C: Dij = ∑pCipCjp
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« Last Edit: 04.11.13 at 08:15:02 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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