non-Hermitian operators
Samuel Andermatt
samuel.a... at student.ethz.ch
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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