TAO-DFT fictitious temperature made simple
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DOI: 10.1039/d2ra01632j
Abstract: Over the past few years, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104] has been proved to be an efficient electronic structure method for investigating the ground-state properties of large… read more here.
Keywords: temperature; system independent; fictitious temperature; tao dft ... See more keywords
Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT
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DOI: 10.3390/nano12223943
Abstract: The reliable prediction of electronic properties associated with graphene nanosystems can be challenging for conventional electronic structure methods, such as Kohn–Sham (KS) density functional theory (DFT), due to the presence of strong static correlation effects… read more here.
Keywords: quantum rings; graphene quantum; hexagonal graphene; tao dft ... See more keywords