Strong Correlation meets Materials Modelling: DMFT and GW in CASTEP

Lead Research Organisation: King's College London
Department Name: Physics

Abstract

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Description We established the first implementation of DMFT into CASTEP. A Hubbard I DMFT solver was implemented, and first test done on Cerium oxides materials carried out. We obtained an implementation of forces within DFT+DMFT by finite differences. The code is now well integrated into CASTEP, and we are preparing an official commit to the official CASTEP release. We have also extended the methodology to the fully charge self consistent DFT+DMFT, which allows important corrections to the Kohn-Sham potentials present at the level of DFT. Furthermore, we are finalising the implementation of forces by perturbation theory, which will allow for faster calculations of forces. The methodology is at present applied on several systems, which has been made possible by the impact obtained during the hands-on workshop organised in August 2018 in Oxford. The methodology was well received by young researchers of the field.
Exploitation Route We are in the process of integrating the DMFT into the official release of the CASTEP software such that the larger community can access our developments. The methodology is used by the extended group at King's College, and few collaborations have been started with young researchers who have attended the workshop. The code will benefit from a larger base of users once the CASTEP release is officially announced.
Sectors Digital/Communication/Information Technologies (including Software),Electronics,Energy
 
Description The developments have been used at the Ministry of defence (AWE) in the theory division since spring 2019, to model lanthanide systems under high pressure (Dr Christopher Rhodes). This provides new data where so far existing methods (density functional theory) struggle.
Sector Security and Diplomacy