One-electron self-interaction error and its relationship to geometry and higher orbital occupation

Density Functional Theory (DFT) sees prominent use in computational chemistry and physics; however, problems due to the self-interaction error (SIE) pose additional challenges to obtaining qualitatively correct results. As an unphysical energy an electron exerts on itself, the SIE impacts most pract...

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Veröffentlicht in:	The Journal of chemical physics 2023-01, Vol.158 (4), p.044102-044102
Hauptverfasser:	Lonsdale, Dale R., Goerigk, Lars
Format:	Artikel
Sprache:	eng
Schlagworte:	Computational chemistry Density functional theory Electrons Empirical analysis Error compensation Error correction Physics Qualitative analysis
Online-Zugang:	Volltext
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