Computing electronic structures: A new multiconfiguration approach for excited states

Abstract

We present a new method for the computation of electronic excited states of molecular systems. This method is based upon a recent theoretical definition of multiconfiguration excited states (due to one of us, see M. Lewin, Solutions of the Multiconfiguration Equations in Quantum Chemistry, Arch. Rat. Mech. Anal. 171 (2004) 83-114). Our algorithm, dedicated… (More)
DOI: 10.1016/j.jcp.2005.06.015

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@article{Cancs2006ComputingES, title={Computing electronic structures: A new multiconfiguration approach for excited states}, author={Eric Canc{\`e}s and Herv{\'e} Galicher and Mathieu Lewin}, journal={J. Comput. Physics}, year={2006}, volume={212}, pages={73-98} }