Modeling Excited States in TiO₂ Nanoparticles: On the Accuracy of a TD-DFT Based Description.

ABSTRACT: We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles. Specifically, we compared TD-DFT results obtained using different exchange-correlation (XC) potentials with those calculated using Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that TD-DFT calculations with commonly used XC potentials (e.g., B3LYP) and EOM-CC methods give qualitatively similar results for most TiO₂ nanoparticles investigated. More importantly, however, we also show that, for a significant subset of structures, TD-DFT gives qualitatively different results depending upon the XC potential used and that only TD-CAM-B3LYP and TD-BHLYP calculat

SUBMITTER: Berardo E 

PROVIDER: S-EPMC4006391 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature