Dear All,

I tried to calculate the inelastic current of a molecular junction. However, the current curve is peculiar. It goes negative and forms a peak before it goes up again. Does anyone have any idea on this negative peak? Would it be a calculation error?

My calculation procedure:

After normal DFT routine, the dynamical matrix is calculated at 0 bias. Due to the lack of computational resources, the dynamical matrix is calculated at gamma point and reused at finite bias calculations. Then I obtain the inelastic current with LOE methods.

Please find attached the I(V) and my inputs.

Thank you for your help.

Best regards,

Ml1019