DFT+DMFT study of the dynamic magnetic susceptibility in heavy fermion materials

Understanding the nature of strong correlation physics in heavy fermion materials is challenging due to both localized and itinerant behaviors of f-electrons in these materials. Density functional theory plus dynamical mean field theory (DFT+DMFT) is a successful ab initio method for describing this dual nature of electrons in strongly correlated materials. However, calculations of the dynamical magnetic susceptibility over the whole Brillouin zone have proved challenging because of the need to incorporate both the self-energy of the renormalized quasiparticles and two-particle vertex corrections. I will review recent calculations using DFT+DMFT in both d-electron systems with collective spin excitations, such as the iron pnictides, and f-electron systems, such as CePd3, that have successfully captured both the Q-dependence and the energy scale of the neutron scattering arising due to the particle-hole excitation of strongly renormalized bands as a function of temperature.