CORDIS Project
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This project aims to enhance the Kohn-Sham approach of density-functional theory by applying a regularization technique. This will improve the differentiability of the universal density functional, address potential-representability issues, and facilitate the development of new approximate functionals in quantum chemis…
The Kohn-Sham approach of density-functional theory (DFT) is the most widely used method in quantum chemistry and its usefulness as a practical tool can hardly be overestimated.
The central object is the universal density functional.
However, this density functional is nondifferentiable, leaving many practical aspects of the theory unfounded.
Nevertheless, extensive work has been done establishing exact conditions for the density functional, constituting one of the cornerstones of functional dev…
OSLOMET - OSLO METROPOLITAN UNIVERSITY
OSLOMET - STORBYUNIVERSITETET
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Norway, Oslo
Type: University / higher education
Activity type: Higher or Secondary Education Establishments
SME: No
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