Berlin 2008 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: POSTERS Driven Soft Matter

CPP 20.30: Poster

Mittwoch, 27. Februar 2008, 16:00–18:30, Poster A

Optimal control of many-electron systems with time-dependent density-functional theory — •Alberto Castro and E. K. U. Gross — Institut für Theoretische Physik, Fachbereich Physik, Freie Universität Berlin, 14195 Berlin (Germany)

We propose the use of time-dependent density-functional theory (TDDFT) within the framework of quantum optimal control theory (QOCT). This amounts to controlling the time-dependent Kohn-Sham (KS) system of non-interacting particles, and driving it towards a desired objective. The obtained driving field will identically control the density of the real, interacting system – and those observables that can be written as simple density functionals. In practice, working with the KS system of equations implies the following peculiarities with respect to the usual QOCT formalism: (i) Since the system is non-interacting, the wave functions are restricted to be single Slater determinants. The basic variational variables are therefore the KS orbitals; (ii) The dependence of the KS Hamiltonian with the density forces us to consider a generalized QOCT formalism, able to tackle with non-linear propagation equations; (iii) The formulation of the target, which is an obvious task in standard QOCT, raises interesting theoretical questions when working with the KS system.