Origin of electronic structure and time-dependent state averaging in the multi-configuration time-dependent Hartree–Fock approach to electron dynamics |
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Authors: | R. Padmanaban M. Nest |
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Affiliation: | aUniversität Potsdam, Institut für Chemie, Karl-Liebknecht-Straße 25, 14476 Potsdam, Germany |
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Abstract: | In this Letter, we discuss problems that can arise in the interpretation of results obtained by quantum dynamical simulations with the multi-configuration time-dependent Hartree–Fock (MCTDHF) method. In particular, we show that an effect, which can be seen as the time-dependent version of the state averaging known from standard quantum chemistry, can modify the electronic structure as derived from such a simulation. We illustrate our findings with numerical calculations for the laser excitation of a water molecule, with a Gaussian Type Orbital basis set. |
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