Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo

We present a software package GoGreenGo—an overlay aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide‐distributed standard quantum physics/chemistry codes, and then processed by va...

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Veröffentlicht in:	Journal of computational chemistry 2021-12, Vol.42 (32), p.2352-2368
Hauptverfasser:	Popov, Ilya V., Kushnir, Timofei S., Tchougréeff, Andrei L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemisorption Crystal defects Crystal structure Electronic structure Graphene Green's functions Lattice vacancies Perturbation Point defects point defects in crystals Quantum theory substitutional defects
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