First-principles theoretical description of electronic transport including electron-electron correlation

作者：Ferretti A^*; Calzolari A; Di Felice R; Manghi F

来源：Physical Review B, 2005, 72(12): 125114.

DOI：10.1103/PhysRevB.72.125114

We report about the inclusion of many-body electron interactions in the simulation of transport properties. We derive a general Landauer-like expression for the current, valid also in the case of conductors in which the charge carriers undergo generic scattering processes. An important focus is put on the derivation of the theoretical framework, both for the general formalism and for the actual implementation of the method, including the treatment of electronic correlation. We then show an example of application and compare the results on the electronic and conduction properties obtained with our new scheme to those given by alternative computational frameworks.

• 出版日期2005-9