CORDIS Project
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This project proposes a new method for improving density-functional theory calculations in quantum chemistry. By applying the Lieb variation principle, it aims to develop better exchange correlation functionals, enhancing the accuracy of electronic structure calculations for various chemical systems.
Quantum chemistry provides two approaches to molecular electronic-structure calculations: the systematically refinable but expensive many-body wave-function methods and the inexpensive but not systematically refinable Kohn Sham method of density-functional theory (DFT).
The accuracy of Kohn Sham calculations is determined by the quality of the exchange correlation functional, from which the effects of exchange and correlation among the electrons are extracted using the density rather than the wa…
UNIVERSITETET I OSLO
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