non-Hermitian operators

Samuel Andermatt samuel.a... at
Mon May 23 13:58:21 UTC 2016

If the Hamiltonian is not hermitian, than the propagator in rt-TDDFT is not 
going to be unitary, so the orthogonality if the molecular orbitals is lost.
When the cores of the atoms are not fixed in space (EHRENFEST_DYN runtype) 
then the exponent of the propagator becomes non-hermitian, because of the 
position dependence of the basis set, if this is what you mean?

What exactly do you mean by non-hermitian Hamiltonian?
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