Comparison of localization procedures for applications in crystal embedding
Abstract
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized one-electron orbitals for periodic nonmetallic crystals which reflect their chemical nature. The orbitals are also used to build up the Hartree-Fock (HF) electron density of the entire crystals. The simplicity of the method stems from the fact that it does not require usage and/or modification of periodic electronic structure codes, and is instead based on the HF calculation of a sequence of finite clusters with subsequent application of a localization procedure to transform the HF canonical molecular orbitals. Two extreme cases of chemical bonding, ionic (MgO crystal) and covalent (Si crystal), are considered for which a number of known localization schemes are applied and compared. With some modifications our method can also be applied to nonperiodic nonmetallic systems as well.
Cite
@article{arxiv.physics/0401108,
title = {Comparison of localization procedures for applications in crystal embedding},
author = {Oleh Danyliv and Lev Kantorovich},
journal= {arXiv preprint arXiv:physics/0401108},
year = {2009}
}