QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ml1019 on May 21, 2024, 13:41
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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