The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
Open accessAbstract
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N2 with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.
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Cites
Density matrix formulation for quantum renormalization groups
White, S. R. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.2863 · Cited by 7,702
An efficient internally contracted multiconfiguration–reference configuration interaction method
Werner, H.-J., & Knowles, P. J. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455556 · Cited by 3,899
Configuration interaction calculations on the nitrogen molecule
Langhoff, S. R., & Davidson, E. R. (1974) · International Journal of Quantum Chemistry · doi:10.1002/qua.560080106 · Cited by 2,918
Huron, B., Malrieu, J. P., & Rancurel, P. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1679199 · Cited by 1,294
Individualized configuration selection in CI calculations with subsequent energy extrapolation
Buenker, R. J., & Peyerimhoff, S. D. (1974) · Theoretica Chimica Acta · doi:10.1007/bf02394557 · Cited by 1,249
Psi4: an open‐source ab initio electronic structure program
Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., Mintz, B. J., Burns, L. A., Wilke, J. J., Abrams, M. L., et al. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.93 · Cited by 1,083
Self-citationBooth, G. H., Thom, A. J. W., & Alavi, A. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3193710 · Cited by 823
Towards an exact description of electronic wavefunctions in real solids
Booth, G. H., Grüneis, A., Kresse, G., & Alavi, A. (2013) · Nature · doi:10.1038/nature11770 · Cited by 570
Chan, G. K.-L., & Head-Gordon, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1449459 · Cited by 554
The radical character of the acenes: A density matrix renormalization group study
Hachmann, J., Dorando, J. J., Avilés, M., & Chan, G. K.-L. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2768362 · Cited by 469
Cited by
Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., DePrince, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Di Remigio, R., Richard, R. M., et al. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00174 · Cited by 1,249
Self-citationAn adaptive variational algorithm for exact molecular simulations on a quantum computer
Grimsley, H. R., Economou, S. E., Barnes, E., & Mayhall, N. J. (2019) · Nature Communications · doi:10.1038/s41467-019-10988-2 · Cited by 1,033
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Baiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Metadata
- Authors
- Schriber, J. B., & Evangelista, F. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2016-04-28
- Volume
- 144
- Issue
- 16
- Pages
- 161106-161106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2323460674
- Cited by
- 257
- References
- 38
- FWCI
- 13.65
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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