CMSN: Computational Design of Fe-As Superconductors


Project Leader(s):
Kai-Ming Ho

Principal Investigators:
Vladimir Antropov, Kai-Ming Ho


To address the need for new computational methods for treating correlated materials and develop a first principle study of superconductivity, a novel approach will be developed, built on a nonperturbative many-body method, based on a combination of dynamical mean field and GW theories, which can yield material-specific predictions and interpretation of properties of solids. Our objectives are to implement this approach using the high-performance, all-electron, full-potential, relativistic linear augmented plane. The wave method will be applied to this powerful many-body tool by tackling frontier problems of material science such as computational design of novel based superconductors. Parts of this project that will be pursued by the Ames Laboratory Principal Investigators contain:

  • The development of computational tools to determine the dynamical pairing interaction in the pnictides.
  • The investigation of a first principle approach to superconductivity using a dynamic pairing interaction.
  • The development of a Gutzwiller-based density functional formalism for the magneto-elastic interaction in the iron arsenides.


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