CORDIS Project
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This project aims to enhance the robustness, accuracy, and applicability of Kohn-Sham density functional theory (DFT) through deep mathematical analysis and improved numerical methods. It focuses on challenging systems in physics and chemistry, particularly in materials science and biology, to enable more efficient sim…
Electronic structure methods allow for the simulation of molecules and materials from first principles.
Among these methods, Kohn-Sham density functional theory (DFT) stands out for its balance between computational cost and accuracy.
Mathematically, it is a system of coupled nonlinear partial differential equations with an interestinggeometrical structure. DFT is enormously popular in applications to physics, chemistry, materials science and biology.
However, it suffers from a lack of robustnes…
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