title: Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.
abstract: We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.
authors: Westfälische Wilhelms-Universität Münster, Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 40, 48149 Münster, Germany.
authors: Thomas
authors: T
authors: Dresselhaus
authors: Westfälische Wilhelms-Universität Münster, Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 40, 48149 Münster, Germany.
authors: Johannes
authors: J
authors: Neugebauer
authors: ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
authors: Stefan
authors: S
authors: Knecht
authors: ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
authors: Sebastian
authors: S
authors: Keller
authors: ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
authors: Yingjin
authors: Y
authors: Ma
authors: ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
authors: Markus
authors: M
authors: Reiher