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QuantumATK => General Questions and Answers => Topic started by: xhsh on August 28, 2017, 08:14

Title: What do we get with MolecularEnergySpectrum for a two-probe system?
Post by: xhsh on August 28, 2017, 08:14

We can set a device configuration for the parameter "configuration".  But what will we get with MolecularEnergySpectrum for a two-probe system? The MPSH? We diagonalize the the Hamiltonian of the central region? Since the Hamiltonian is no Hermitian for a two probe system, what will be the wave functions? The real part?

Title: Re: What do we get with MolecularEnergySpectrum for a two-probe system?
Post by: Petr Khomyakov on August 28, 2017, 10:06

As suggested by this tutorial https://docs.quantumwise.com/tutorials/molecular_device/molecular_device.html#stokbro2003151: "The MPSH states are obtained by diagonalizing the molecular part of the full self-consistent Hamiltonian [STB+03]", see the actual images of these states, as well as the reference [STB+03] in that tutorial.