Semi-Infinite DFT Software

Modey3

Hello,

Does anybody know commercial codes in which you can implement semi-infinite boundary conditions for surface calculations. I know for modeling metallic adhesion semi-infinite BC's have been used in the past along with a Jellium potential approximation. Unfortunately, I've been searching the internet and I couldn't find any commercial software. Any suggestions? Thanks

modey3

alxm

I haven't used it since I don't do that kind of calculation, but I believe Dmol3 is a commercial code suited for that kind of application.

wsttiger

Maybe try CRYSTAL