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
Compactly supported Wannier functions and strictly local projectors
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics A: Mathematical and Theoretical"
DOI: 10.1088/1751-8121/ac1167
Abstract: Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band Hamiltonians, it is… read more here.
Keywords: supported wannier; local projectors; functions strictly; strictly local ... See more keywords
High harmonic generation in crystals using maximally localized Wannier functions
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.195201
Abstract: In this work, the nonlinear optical response, and in particular, the high harmonic generation of semiconductors is addressed by using the Wannier gauge. One of the main problems in the time evolution of the Semiconductor… read more here.
Keywords: maximally localized; harmonic generation; localized wannier; high harmonic ... See more keywords
Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.125117
Abstract: Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models based… read more here.
Keywords: maximally localized; models based; tight binding; wannier functions ... See more keywords