title: New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.
abstract: Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland. stefan.knecht@phys.chem.ethz.ch.
authors.forename: Stefan
authors.initials: S
authors.lastname: Knecht
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Erik Donovan
authors.initials: ED
authors.lastname: Hedegård
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Keller
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Arseny
authors.initials: A
authors.lastname: Kovyrshin
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Yingjin
authors.initials: Y
authors.lastname: Ma
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Andrea
authors.initials: A
authors.lastname: Muolo
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Stein
authors.affiliation: ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland. markus.reiher@phys.chem.ethz.ch.
authors.forename: Markus
authors.initials: M
authors.lastname: Reiher