Modeling Electronic Transport in Fullerene-Based Materials using a Wide-Band Limit Complex Absorbing Potential Self-Energy Approach

To establish an efficient low-demand methodology to calculate electronic transport in materials.

To present details concerning the Wide-Band Limit Absorbing Potential (WBL-CAP) approximation.

Assess WBL-CAP performance for studying extended molecular systems.

The combination of WBL-CAP and DFT enables the efficient computation of the transmission function.

WBL-CAP approximation is sensible concerning the chemical composition of the extended system.