The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
Abstract
We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu2O2]2+ core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu2O2]2+.
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Cites
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New perspectives in multireference perturbation theory: the n-electron valence state approach
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A study of cumulant approximations to n-electron valence multireference perturbation theory
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Self-citationAnalytic response theory for the density matrix renormalization group
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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-citationShuai, Z., & Peng, Q. (2014) · Physics Reports · doi:10.1016/j.physrep.2013.12.002 · Cited by 477
Tensor 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
The density matrix renormalization group for ab initio quantum chemistry
Wouters, S., & Van Neck, D. (2014) · The European Physical Journal D · doi:10.1140/epjd/e2014-50500-1 · Cited by 285
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
Metadata
- Authors
- Yanai, T., Kurashige, Y., Neuscamman, E., & Chan, G. K.-L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2010-01-13
- Volume
- 132
- Issue
- 2
- Pages
- 024105-024105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2063025616
- Cited by
- 170
- References
- 9
- FWCI
- 7.41
- Type
- journal article
- Language
- en
- Open access
- closed
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