Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

Susi Lehtola; Martin Head-Gordon; Hannes Jonsson

doi:10.1021/acs.jctc.6b00347

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

Susi Lehtola, Martin Head-Gordon, Hannes Jonsson

Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review

Originalspråk	engelska
Tidskrift	Journal of Chemical Theory and Computation
Volym	12
Nummer	7
Sidor (från-till)	3195-3207
Antal sidor	13
ISSN	1549-9618
DOI	https://doi.org/10.1021/acs.jctc.6b00347
Status	Publicerad - juli 2016
MoE-publikationstyp	A1 Tidskriftsartikel-refererad

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10.1021/acs.jctc.6b00347

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title = "Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations",

keywords = "Generalized gradient approximation, Electronic-energy bands, Interaction error, Coupled-cluster, Ab-initio, Exchange, Accurate, Atoms, Thermochemistry, Localization",

author = "Susi Lehtola and Martin Head-Gordon and Hannes Jonsson",

year = "2016",

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