The Fermi-Löwdin self-interaction correction for spin transition systems
ORAL
Abstract
(Semi)-local density functional approximations underestimate the magnitude of the highest-occupied orbital (HO) eigenvalue, thereby narrowing the HO-LU (lowest-occupied orbital) gap. This inaccuracy can be attributed to self-interaction error (SIE). For spin transition systems like Fe(II) compounds, which show a transition between a low-spin state (S = 0) and a high-spin state (S=2) at a critical temperature, this underestimation can be substantial [1,2], and leads to electron configurations with incorrect energy. In this work we have applied the Fermi-Löwdin self-interaction correction [3], as well as different many-body perturbation approximations, to investigate how SIE affects the transition.
*Work is supported by DOE-BES, DE-SC0018331.
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Publication: [1] S. Song et al. J. Chem Theo. Comp. 14, 2304 (2018)
[2] D. Mejia-Rodriguez, S.B. Trickey, J. Phys. Chem. A 124, 9889 (2020)
[3] M.R. Pederson, A. Ruzsinszky, J.P. Perdew, J. Chem. Phys 140, 121103 (2014)
Presenters
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Shiqi Ruan
- Temple University