TAO-DFT with the Polarizable Continuum Model

TAO-DFT with the Polarizable Continuum Model

For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchange-correlation energy functionals are employed. Ai...

Full description

Bibliographic Details
Main Authors: Sonai Seenithurai, Jeng-Da Chai
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Nanomaterials
Subjects:
TAO-DFT
polarizable continuum model
multi-reference character
solvation effects
nanomolecules
linear acenes
Online Access:https://www.mdpi.com/2079-4991/13/10/1593

Internet

https://www.mdpi.com/2079-4991/13/10/1593

Similar Items