QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: su on January 17, 2011, 13:11

Title: Calculation of Slater-Koster Parameters
Post by: su on January 17, 2011, 13:11

Hi

I wish to do a calculation in Quantumwise where I evaluate the interaction (hopping) integral between the pz orbital of carbon and the 6s orbital of gold. I can't figure out how to set up such a calculation in the program, and I was unable to find any documentation regarding this type of calculation in the manual.

I just wish a quick and dirty DFT calculation (no need for Wannier functions) where the system consists of a single carbon atom and a single gold atom separated by the bond distance of 1.8 Å. The appropriate Slater-Koster parameter is (sp-sigma). How do I calculate this?  ???

Thanks in advance
su

Title: Re: Calculation of Slater-Koster Parameters
Post by: Anders Blom on January 19, 2011, 10:37

Calculating SK parameters is not a direct feature available in ATK (yet). In general, it's not particularly easy, and requires access to low-level objects in the code. For an excellent overview, see e.g. http://tfy.tkk.fi/~asf/physics/lectures/PDF/lect5.pdf.