The use of semiempirical algorithms for electronic levels calculations of polar nanosystems with the partial self-consistency

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Timoshenko, Yury K.^1

Voronezh State University, Universitetskaya pl., 1, Voronezh, 394006, Russia^1

关键词: Electronic levels;    Empirical calculations;    Mathematical formalism;    Self-consistency;    Semi-empirical;    Tight binding theory;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012173/pdf
DOI  :  10.1088/1742-6596/490/1/012173

来源: IOP

【 摘 要 】

Three semiempirical algorithms for electronic levels calculations of polar nanosystems with the partial self-consistency are discussed. These algorithms are based on the model of pointlike polarized ions and on the self-consistent modification of semiempirical tight-binding theory of Slater and Koster. The basic feature of this work is the use of partial self-consistency which allows to simplify a mathematical formalism and to accelerate considerably the process of the calculations for nanosystems containing "whole ions". The obtained results for such systems, as was shown, are in rather good qualitative agreement with the results of non-empirical calculations. The presented algorithms can be effectively used for calculations of the electronic structure of polar nanosystems containing ∼ 104and more ions.