Project: DFCS - Disentangling Degrees of Freedom by Computing Susceptibilities for Strongly Correlated Systems

Prace Call: 17th
ID: 2018184424, Leader: Mark van Schilfgaarde
Affiliation: King's College London, UK
Research Field: Chemical Sciences and Materials
Collaborators: Swagata Acharya King's College London UK , Dimitar Pashov King's College London UK , François Jamet King's College London UK , Cedric Weber King's College London UK
Resource Awarded: 30 Mil. core hours on SuperMUC

Abstract

Strongly correlated electronic systems are playground for multiple energy scales. Novel complex phases emerge here as temperature, pressure, chemical composition and doping are tuned. The complexity further intensifies when their bulk, monolayers, and interfaces behave completely disparately. However, identifying which degree of freedom drives what phase is difficult due to such interplay of several degrees of freedom. There are several advanced experimental methods that attempt to probe one or the other degrees of freedom to answer this enigmatic question. In the same spirit, theoretically it is possible to disentangle these degrees of freedom by computing susceptibilities in different channels. But before that it is mandatory that we have a very high level ab-initio theory that gets the single particle description right. With our recently developed three-tier ab-initio QSGW+DMFT+BSE technique we gain insights into the single and two-particle spectral properties of some such very complex and highly interesting correlated electron systems like never before. However, the prediction and analysis of novel symmetry broken phases by computing susceptibilities have been significantly hampered till this point, due to limited computational resources.