TAO-DFT fictitious temperature made simple
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
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