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The orbital-specific-virtual local coupled cluster singles and doubles method
Open accessAbstract
We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)10.1063/1.3528935], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently, [H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011)10.1063/1.3641642]. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).
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Cited by
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Liakos, D. G., Sparta, M., Kesharwani, M. K., Martin, J. M. L., & Neese, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501129s · Cited by 697
Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Yang, J., Hu, W., Usvyat, D., Matthews, D., Schütz, M., & Chan, G. K.-L. (2014) · Science · doi:10.1126/science.1254419 · Cited by 274
Self-citationMeasurements as a roadblock to near-term practical quantum advantage in chemistry: resource analysis
Gonthier, J. F., Radin, M. D., Buda, C., Doskocil, E. J., Abuan, C. M., & Romero, J. (2022) · Physical Review Research · doi:10.1103/physrevresearch.4.033154 · Cited by 120
Metadata
- Authors
- Yang, J., Chan, G. K.-L., Manby, F. R., Schütz, M., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2012-04-10
- Volume
- 136
- Issue
- 14
- Pages
- 144105-144105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2054454564
- Cited by
- 194
- References
- 0
- FWCI
- 8.47
- Type
- journal article
- Language
- en
- Open access
- green
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- Yang, J., Chan, G. K.-L., Manby, F. R., Schütz, M., & Werner, H.-J. (2012). The orbital-specific-virtual local coupled cluster singles and doubles method. The Journal of Chemical Physics. https://doi.org/10.1063/1.3696963
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