title: Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching.
abstract: We compare the performance of explicitly time-dependent density functional theory (DFT) with time-dependent configuration interaction (TDCI) to achieve the control task of a population inversion in LiCN. We assume that if a given pulse achieves the control task when used in TDCI, then there should be a pulse with similar frequency and intensity that achieves the task in time-dependent DFT (TDDFT). The present investigation indicates that this is not the case, if standard functionals are used in the adiabatic approximation.
authors.affiliation: Theoretische Chemie, Technische Universität München , Lichtenbergstrasse 4, 85747 Garching, Germany.
authors.forename: Shampa
authors.initials: S
authors.lastname: Raghunathan
authors.affiliation: Theoretische Chemie, Technische Universität München , Lichtenbergstrasse 4, 85747 Garching, Germany.
authors.forename: Mathias
authors.initials: M
authors.lastname: Nest