Speaker: Elisa Rebolini
Title: Ab-initio calculations of magnetic excitations in strongly-correlated materials
Abstract: Inelastic neutron scattering provides among other things precious insights into the magnetic structure and excitations of the system under study. However the analysis and fitting of such data to an effective model can be quite challenging for complex systems. The idea behind this work is to provide quantitative magnetic exchange couplings from ab initio calculations as input to these models.
The ab initio calculations of magnetic excitations for strongly correlated materials is a theoretical and computational challenge due to the complexity of the physics involved and the size of the systems of interest. The Selected-Active-Space+Single method has been implemented in the RelaxSE code [1] and provides a mean to obtain these excitations. However it is only one of the step of a long computational workflow where fragments have to be designed and embedded, bridging orbitals need to be extracted, ground and excited magnetic states of an effective Hamiltonian need to be extracted.
In this talk, I will present our methodology, some results and the challenges we are still facing.
References
[1] E. Rebolini, M. Lepetit, The Journal of Chemical Physics, 154, (2021)