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 newcomputational toolbo x 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.
- Publication:
-
arXiv e-prints
- Pub Date:
- December 2015
- DOI:
- 10.48550/arXiv.1512.09267
- arXiv:
- arXiv:1512.09267
- Bibcode:
- 2015arXiv151209267K
- Keywords:
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- Physics - Chemical Physics;
- Condensed Matter - Strongly Correlated Electrons;
- Physics - Computational Physics
- E-Print:
- 19 pages, 1 table