Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.

ABSTRACT: Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand how the direction and strength of OEEFs affect the properties of electronic systems. However, for multi-reference (MR) systems, calculations employing the popular Kohn-Sham density functional theory with the traditional semilocal and hybrid exchange-correlation energy functionals can yield erroneous results. Owing to its decent compromise between accuracy and efficiency for MR systems at the nanoscale (i.e., MR nanosystems), in this study, thermally assisted occupation density functional theory (TAO-DFT) is adopted to explore the electronic prope

SUBMITTER: Chen CY 

PROVIDER: S-EPMC11396984 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature