QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: John on July 31, 2010, 02:16

Title: some questions about the Etot
Post by: John on July 31, 2010, 02:16

Dear everyone,
     I have a question about the printed Total energy for one two-probe system calculation. How to understand the Total energy, and which part it indicates, left+scattering region+right, or scattering region, etc. it seems that the printed Total energy is often smaller than that of Equivalent Bulk or scattering region.

Thanks!

Title: Re: some questions about the Etot
Post by: zh on August 2, 2010, 08:19

It is meaningless to compare the total energy of a two-probe system with the one of a equivalent  bulk system or  a scattering region. The reference for the zero of energy is ill-defined for a bulk system. Maybe, the formula for the total energy of a two-probe system can be found in the following paper:
M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002)

Title: Re: some questions about the Etot
Post by: Anders Blom on August 3, 2010, 15:11

You can find a lot of detailed information about how the total energy is computed in ATK at http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/XHTML/ref.totalenergy.html