CORDIS Project
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This project focuses on improving the approximation methods for calculating exchange-correlation energy in density functional theory. It combines two different approaches to enhance accuracy in quantum mechanical calculations.
The objective of the proposed project is the design of new approximation to the exchange-correlation energy of Kohn-Sham density functional theory (DFT).
The work will be based on two different approaches to the exchange-correlation energy density.
The so-called local hybrid approach relies on a position-dependent mixing of approximate DFT exchange and exactexchange.
Alternatively, the exchange-energy density can be obtained from an exchange-correlation hole constructed by multiplying an exchang…
TECHNISCHE UNIVERSITAT BERLIN
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