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Systemutvecklare med inriktning mot storskalig lagring
Halvan needs to be restarted due to a memory overflow
SNIC Cloud Computing Course at UPPMAX, May 16
Theoretical Material Physics
Ab initio Density Functional Theory (DFT) based computational codes
The application expert in theoretical material physics will help the users with the installation and efficient use of the DFT codes. Specifically, the support for the plane wave pseudopotential based code: Vienna Ab-initio Simulation Package (VASP) is available. In the above figure, the magnetization density calculated for a Fe-porphyrin molecule on top of a Co substrate calculated by VASP is shown. The same color (blue) of the magnetization density around Co and Fe atoms indicates that Co and Fe are ferromagnetically coupled. This is an example of a large scale quantum mechanical calculation involving around 200 atoms in the unit cell.
Contact the Application Expert in Theoretical Material Physics Biplab Sanyal
