Hartree-Fock and Kohn-Sham method for open systems

The source-sink potential (SSP) method [1,2] provides a simple description of electron transport through molecules. Starting from the tight-binding approach, the infinite contacts are replaced by complex potentials. Extending SSP, we describe how to introduce complex potentials into the Hartree-Fock and the Kohn-Sham method. Doing so enables us to model open systems with a current passing through, while accounting for exchange and correlation effects. The implementation of these methods and initial results will be discussed. \\ \\ $[1]$ F. Goyer, M. Ernzerhof, M. Zhuang, J. Chem. Phys. 126, 144104 (2007).\\ $[2]$ M. Ernzerhof, J. Chem. Phys. 127, 204709 (2007).