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Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
30.N. M. Tubman
, J. Lee
, T. Y. Takeshita
, M. Head-Gordon
, and K. B. Whaley
, e-print arXiv:1603.02686
33. To maximize efficiency, ACI works on the basis of Slater determinants rather than configuration state functions. Consequently, P(k) and M(k) may not form spin complete sets. To bypass this issue, in certain cases, we have enforced spin completeness by appropriately augmenting P(k) and M(k). In practice, correcting for spin incompleteness is only necessary to describe near-degenerate states of different spin. Therefore, in this work, this procedure is only applied to our N2 computations to recover the correct asymptotic dissociation limit.
49.J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams et al., WIREs: Comput. Mol. Sci. 2, 556 (2012).
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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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