Scaling of the self-energy correction to the HOMO-LUMO gap with magnesium cluster size and its potential for extrapolating to larger magnesium clusters

This paper presents a computational method for the estimation of the highest occupied molecular orbitals (HOMOs) and the lowest unoccupied molecular orbitals (LUMOs) of metallic nano-clusters using efficient density functional computations with the high accuracy of the GW method. Electronic structur...

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Veröffentlicht in:	Journal of applied physics 2018-07, Vol.124 (4)
Hauptverfasser:	Zeng, Taofang, He, Yi
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied physics Clusters Cutting tools Density functional theory Magnesium Mathematical analysis Molecular orbitals Operators
Online-Zugang:	Volltext
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