QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on August 30, 2011, 14:24

Title: calculation principles
Post by: jerry on August 30, 2011, 14:24

Dear,
    Can you provide me with the references on the calculation principles for two and three probe systems?
    Thank you very much!

    Jerry

Title: Re: calculation principles
Post by: kstokbro on August 30, 2011, 23:57

The two probe is described in
Mads Brandbyge, José-Luis Mozos, Pablo Ordejón, Jeremy Taylor, and Kurt Stokbro, Density-functional method for nonequilibrium electron transport, Physical Review B 65, 165401 (2002). Abstract

The electrostatic regions is described in:
    * K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Phys. Rev. B 82, 075420 (2010)

for a longer review you may check
1.K. Stokbro, J. Taylor, M. Brandbyge and H. Guo, Ab-initio based non-equilibrium Green's function formalism for calculating electron transport in molecular devices, Chapter in Introducing Molecular Electronics, Lecture Notes in Physics, Vol. 680 (Springer, Berlin, Dec. 2005), Editors G. Cuniberti, G. Fagas and K. Richter.

Title: Re: calculation principles
Post by: jerry on August 31, 2011, 05:14

Thanks a lot! Your reply is very helpful :)