CORDIS Project
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This project focuses on developing a mathematical framework for density functional theory to better predict electronic structures in strongly correlated systems. It aims to combine optimal transport theory with existing methods to enhance understanding in chemistry and physics.
Accurately predicting electronic structure from first principles is crucial for many research areas such as chemistry, solid-state physics, biophysics and material sciences.
In principle, the electronic structure is determined by the Schrödinger equation, which can only be solved in practice for few electrons.
Kohn-Sham (KS) Density functional theory (DFT) has been a real breakthrough for electronic structure calculations. KS DFT uses the one-electron density and a non-interacting wave function…
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