Electron scattering quantum chemistry ESQC

Flowever, this has proved to be very difficult without additional simplifications. In the elastic scattering quantum chemistry (ESQC) method developed by Joachim and Sautet, there is no self-consistency in the Hamiltonian for the electrons and only a relatively small basis set, giving very limited flexibility to the electron wavefunctions. In another approach, pioneered by the group of Tsukada, a more detailed numerical representation of the wavefunction is adopted the wavefunctions are calculated on a mesh of points and full self-consistency is achieved between the wavefunctions and the electronic potential. The simplification in this case is that the wavefunctions far from the tunnel junction are those of a fictitious jellium in which the positive charge of the nuclei is smeared out into a uniform background. In yet a third approach the conductance is calculated... 

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