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Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
Open accessAbstract
In previous work we have shown that the density matrix renormalization group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional complete active space algorithms. Here, we implement orbital optimization with the DMRG to further allow the self-consistent improvement of the active orbitals, as is done in the complete active space self-consistent field (CASSCF) method. We use our resulting DMRG-CASSCF method to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as β-carotene, correlating with near-exact accuracy the optimized complete π-valence space with up to 24 active electrons and orbitals, and analyze our results in the light of the recent discovery from resonance Raman experiments of new optically dark states in the spectrum.
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Cited by
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
Self-citationTensor product methods and entanglement optimization for ab initio quantum chemistry
Szalay, S., Pfeffer, M., Murg, V., Barcza, G., Verstraete, F., Schneider, R., & Legeza, Ö. (2015) · International Journal of Quantum Chemistry · doi:10.1002/qua.24898 · Cited by 314
Baiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Simulating strongly correlated quantum systems with tree tensor networks
Murg, V., Verstraete, F., Legeza, Ö., & Noack, R. M. (2010) · Physical Review B · doi:10.1103/physrevb.82.205105 · Cited by 245
Nakatani, N., & Chan, G. K.-L. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4798639 · Cited by 184
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Metadata
- Authors
- Ghosh, D., Hachmann, J., Yanai, T., & Chan, G. K.-L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-04-11
- Volume
- 128
- Issue
- 14
- Pages
- 144117-144117
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2069560102
- Cited by
- 341
- References
- 8
- FWCI
- 7.93
- Type
- journal article
- Language
- en
- Open access
- green
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