CORDIS Project
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This project develops a new framework for electronic structure calculations using Kohn-Sham density functional theory, targeting systems with strong correlations, such as transition metal complexes and advanced materials. The aim is to improve predictive power in computational chemistry and solid-state physics.
By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics.
Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems.
Crucial examples are transition metal complexes (key for catalysis), stretched chemical bonds (key to predict…
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