After a brief summary on the field of molecular electronics, I present an introduction to the non-equilibrium Green function (Keldysh) formalism and its current numerical applications for studying quantum transport in molecular systems. These techniques are purely quantum-chemical in nature, they do not take dephasing effects into account, therefore are incapable of describing the transition from the purely elastic tunneling regime to the classical, thermally dephased conduction regime. Another shortcoming of the existing techniques is that they are of the self-consistent Hartree-Fock (mean-field) type; hence they are not reliable in situations when electron-electron correlations are strong. In my presentation, I propose generalized and alternative approaches within the Keldysh formalism to account for dephasing and correlation effects.
After a brief summary on the field of molecular electronics, I present an introduction to the non-equilibrium Green function (Keldysh) formalism and its current numerical applications for studying quantum transport in molecular systems. These techniques are purely quantum-chemical in nature, they do not take dephasing effects into account, therefore are incapable of describing the transition from the purely elastic tunneling regime to the classical, thermally dephased conduction regime. Another shortcoming of the existing techniques is that they are of the self-consistent Hartree-Fock (mean-field) type; hence they are not reliable in situations when electron-electron correlations are strong. In my presentation, I propose generalized and alternative approaches within the Keldysh formalism to account for dephasing and correlation effects.
