Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules

Stijn Fias; Thijs Stuyver

doi:10.1063/1.5001924

Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules

J Chem Phys. 2017 Nov 14;147(18):184102. doi: 10.1063/1.5001924.

Authors

Stijn Fias¹, Thijs Stuyver²

Affiliations

¹ Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4M1, Canada.
² General Chemistry (ALGC), Free University Brussels (VUB), Pleinlaan 2, B1050 Brussels, Belgium.

PMID: 29141435
DOI: 10.1063/1.5001924

Abstract

The recent source and sink potential approach by Pickup et al. [J. Chem. Phys. 143, 194105 (2015)] is extended to Hartree-Fock and density functional theory, allowing the calculation of the transmission and the visualization of ballistic currents through molecules at these levels of theory. This visualization allows the study of the transmission process in real-space, providing an important tool to better understand the conduction process.