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Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector.
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Smith, J. E. T.; Mussard, B.; Holmes, A. A.; Sharma, S. Cheap and Near Exact CASSCF with Large Active Spaces. Journal of Chemical Theory and Computation 2017
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Holmes, A. A.; Umrigar, C. J.; Sharma, S. Excited states using semistochastic heat-bath configuration interaction. The Journal of Chemical Physics 2017
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Knizia, G.; Chan, G. K.-L. Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory. Physical review letters 2012
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Parker, S. M.; Seideman, T.; Ratner, M. A.; Shiozaki, T. Communication: Active-space decomposition for molecular dimers. J. Chem. Phys. 2013
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Parker, S. M.; Shiozaki, T. Communication: Active Space Decomposition with Multiple Sites: Density Matrix Renormalization Group Algorithm. The Journal of chemical physics 2014
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Du, Q.-S.; Tang, P.-D.; Huang, H.-L.; Du, F.-L.; Huang, K.; Xie, N.-Z.; Long, S.-Y.; Li, Y.-M.; Qiu, J.-S.; Huang, R.-B. A new type of two-dimensional carbon crystal prepared from 1,3,5-trihydroxybenzene. Scientific Reports 2017
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Chakraborty, R.; Ghosh, P.; Ghosh, D. Evolutionary algorithm based configuration interaction approach. Int. J. Quantum Chem. 2018
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Coe, J. P. Machine Learning Configuration Interaction. J. Chem. Theory Comput. 2018
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Li, J.; Otten, M.; Holmes, A. A.; Sharma, S.; Umrigar, C. J. Fast Semistochastic Heat-Bath Configuration Interaction. J. Chem. Phys. 2018
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Sun, Q.; Berkelbach, T. C.; Blunt, N. S.; Booth, G. H.; Guo, S.; Li, Z.; Liu, J.; McClain, J. D.; Sayfutyarova, E. R.; Sharma, S.; Wouters, S.; Chan, G. K.-L. PySCF: the Python-based simulations of chemistry framework. WIREs Computational Molecular Science 2018
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2019
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Hermes, M. R.; Gagliardi, L. Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method. J. Chem. Theory Comput. 2019
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Liu, Y.; Dutoi, A. D. Excitonically renormalised coupled-cluster theory. Molecular Physics 2019
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Nishio, S.; Kurashige, Y. Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates. The Journal of Chemical Physics 2019
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Claudino, D.; Mayhall, N. J. Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization. Journal of Chemical Theory and Computation 2019
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Choo, K.; Mezzacapo, A.; Carleo, G. Fermionic neural-network states for ab-initio electronic structure. Nature Communications 2020
2020
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Levine, D. S.; Hait, D.; Tubman, N. M.; Lehtola, S.; Whaley, K. B.; Head-Gordon, M. CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. J. Chem. Theory Comput. 2020
2020
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Tubman, N. M.; Freeman, C. D.; Levine, D. S.; Hait, D.; Head-Gordon, M.; Whaley, K. B. Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. Journal of Chemical Theory and Computation 2020
2020
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Levine, D. S.; Hait, D.; Tubman, N. M.; Lehtola, S.; Whaley, K. B.; Head-Gordon, M. CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation 2020
2020
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2020
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Hermes, M. R.; Gagliardi, L. The Variational Localized Active Space Self-Consistent Field Method. 2020
2020
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Noffke, B. W.; Beckett, D.; Li, L.-s.; Raghavachari, K. Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation 2020
2020
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