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Quantum transport through single molecules is very sensitive to the strengthof the molecule-electrode contact. When a molecular junction weakly coupled toexternal electrodes, charging effects do play an important role (Coulombblockade regime). In this regime, the non-equilibrium Green function is usuallysubstituted with master equation approaches, which prevents the densityfunctional theory from describing Coulomb blockade in non-equilibrium case.Last year, we proposed an Ansatz to combine the non-equilibrium Green functiontechnique with the equation of motion method. With help of it, Coulomb blockadewas obtained by non-equilibrium Green function, and completely agrees with themaster equation results [Phys. Rev. B \textbf{76}, 045408 (2007)]. Here, by theAnsatz, we show a new way to introduce Coulomb blockade correction to DFTcalculation in non-equilibrium case. And the characteristics of Coulombblockade are obtained in the calculation of a $toy$ molecule correctly.

DFT-based calculation of Coulomb blockade in molecular junction