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Updated: May 31, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
A resonating broken symmetry configuration interaction approach for double-exchange magnetic systems
S Nishihara1, S Yamanaka, K Kusakabe
1Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan.
Abstract:
The correct description for ion-radical systems has recently attracted much attention from density functional theory (DFT) researchers. Although several hybridization schemes using exact (Hartree-Fock) exchange and DFT exchange-correlation functionals have been proposed, it has been reported that such treatments do not work for the description of ion-radical systems. In this study we show that combining the exact exchange term in the Kohn-Sham DFT (or the Hartree-Fock equation) with the following resonating configuration interaction method is effective for the description of double-exchange type molecular magnetic interactions. The results are analyzed in relation to the 'many-electron self-interaction' concept that was recently proposed by DFT researchers.
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