The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Automated Selection of Active Orbital Spaces
Open accessAbstract
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations on the applicability of this most general class of ab initio methods. A poor choice of the active orbital space may yield even qualitatively wrong results. This is obviously a severe problem, especially for wave function methods that are designed to be systematically improvable. Here, we show how the iterative nature of the density matrix renormalization group combined with its capability to include up to about 100 orbitals in the active space can be exploited for a systematic assessment and selection of active orbitals. These benefits allow us to implement an automated approach for active orbital space selection, which can turn multi-configuration models into black box approaches.
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Density matrix formulation for quantum renormalization groups
White, S. R. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.2863 · Cited by 7,702
The Density Matrix Renormalization Group in Quantum Chemistry
Chan, G. K.-L., & Sharma, S. (2011) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103338 · Cited by 822
Legeza, Ö., Röder, J., & Hess, B. A. (2003) · Physical Review B · doi:10.1103/physrevb.67.125114 · Cited by 263
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Metadata
- Authors
- Stein, C. J., & Reiher, M.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-03-21
- Volume
- 12
- Issue
- 4
- Pages
- 1760-1771
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2263840126
- Cited by
- 327
- References
- 4
- FWCI
- 15.24
- Type
- journal article
- Language
- en
- Open access
- green
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