Final Report of the CMSN team Working on Computational-Design-Fe-Based-Superconductors ( 8/31/10-8/31/13). Team Leader G. Kotliar Rutgers University. (DE-SC0005468).

摘要

The goal of this CMSN was to develop an unified methodology for electronic structure calculations to estimate from first principles the physical properties of iron pesticides which should serve as a test of the methodologies and the codes. This goals requires the integration of methodologies to treat electron electron interactions ( which can be treated by DMFT GW and Gutzwiller methods ) and electron phonon interactions and magnetic interactions (to be treated in linear response) which were developed by the different members of this CMSN team.