New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.
- Knecht S ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland. stefan.knecht@phys.chem.ethz.ch.
- Hedegård ED ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Keller S ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Kovyrshin A ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Ma Y ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Muolo A ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Stein CJ ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Reiher M ETH Zürich, Laboratorium für Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland. markus.reiher@phys.chem.ethz.ch.
- 2016-05-01
Published in:
- Chimia. - 2016
English
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.
- Language
-
- English
- Open access status
- green
- Identifiers
-
- DOI 10.2533/chimia.2016.244
- PMID 27131108
- Persistent URL
- https://sonar.ch/global/documents/143465
Statistics
Document views: 33
File downloads:
- Full-text: 0