A fully numerical atomic program now handles fractional occupations and range-separated exchange, producing microhartree-accurate energies and HF/HFS ground-state reference tables for all elements up to Z=118.
Role of Kekul\'e and Non-Kekul\'e Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
abstract
We investigate the role of Kekule and non-Kekule structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekule and non-Kekule structures qualitatively describe the radical character of alternant PAHs, which could be useful when electronic structure calculations are infeasible due to the expensive computational cost. In addition, our results support previous findings on the increase in radical character with increasing system size. For alternant PAHs with the same number of aromatic rings, the geometrical arrangements of aromatic rings are responsible for their radical character.
fields
physics.comp-ph 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals
A fully numerical atomic program now handles fractional occupations and range-separated exchange, producing microhartree-accurate energies and HF/HFS ground-state reference tables for all elements up to Z=118.