Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT

Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree–Fock theory and Kohn–Sham density functional theory (DFT)). Recently, thermally-assisted-occupation (TAO)-DFT has been demonstrated to o...

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Manylion Llyfryddiaeth

Prif Awduron:	Sonai Seenithurai, Jeng-Da Chai
Fformat:	Artigo
Iaith:	Inglês
Cyhoeddwyd:	MDPI AG 2021-08-01
Cyfres:	Nanomaterials
Pynciau:	TAO-DFT carbon nanobelts multi-reference character electronic properties
Mynediad Ar-lein:	https://www.mdpi.com/2079-4991/11/9/2224
Tagiau:	Ychwanegu Tag Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!