ERC Advanced Grant · 2024
Modeling disorder in crystalline materials using systematically improvable correlated methods
This proposal aims to advance the modeling of disordered correlated-electron materials by developing novel ab-initio quantum chemistry methods that challenge the prevailing dominance of density functional theory (DFT) in this area. By harnessing recent breakthroughs in Green's function techniques, machine learning, and advanced mathematical models, we propose a comprehensive suite of tools for predicting spectral and thermodynamic properties of disordered materials. The methods developed in this proposal, based on finite temperature Green’s function approaches, will enable accurate and cost-effective simulations of disordered systems, overcoming the limitations of current approaches which…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.