Robust Pipek-Mezey Orbital Localization in Periodic Solids.
Sign Up to like & getrecommendations! 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… read more here.
Keywords: mezey orbital; pipek mezey; orbital localization; mezey ... See more keywords
Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals
Sign Up to like & getrecommendations! 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… read more here.
Keywords: edmiston ruedenberg; ruedenberg; occupied virtual; orbital localization ... See more keywords
Orbital localization and the role of the Fe and As 4p orbitals in BaFe2As2 probed by XANES
Sign Up to like & getrecommendations! 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.… read more here.
Keywords: orbitals bafe2as2; probed xanes; localization role; role orbitals ... See more keywords