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Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00238
Abstract: We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by Jónsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys…
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Keywords:
mezey orbital;
pipek mezey;
orbital localization;
mezey ... See more keywords
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Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00261
Abstract: We present a trust-region optimization of the Edmiston–Ruedenberg orbital localization function. The approach is used to localize both the occupied and the virtual orbitals and is the first demonstration of general virtual orbital localization using…
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Keywords:
edmiston ruedenberg;
ruedenberg;
occupied virtual;
orbital localization ... See more keywords
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Published in 2022 at "Physical Review B"
DOI: 10.1103/physrevb.105.045130
Abstract: A. G. de Figueiredo1, M. R. Cantarino1, W. R. da Silva Neto1,2, K. R. Pakuszewski3, R. Grossi3, D. S. Christovam3∗, J. C. Souza3, M. M. Piva3∗, G. S. Freitas3, P. G. Pagliuso3, C. Adriano3, F.…
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Keywords:
orbitals bafe2as2;
probed xanes;
localization role;
role orbitals ... See more keywords