CFMLHAProject reference: 299336
Funded under :
Development of Modern Density Functional Methods: Combining the Correlation Factor Model and the Local Hybrid Approach
Total cost:EUR 221 718,6
EU contribution:EUR 221 718,6
Topic(s):FP7-PEOPLE-2011-IOF - Marie Curie Action: "International Outgoing Fellowships for Career Development"
Call for proposal:FP7-PEOPLE-2011-IOFSee other projects for this call
Funding scheme:MC-IOF - International Outgoing Fellowships (IOF)
"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 exact
exchange. Alternatively, the exchange-energy density can be obtained from an exchange-correlation hole constructed by multiplying an exchange hole with a correlation factor. This is referred to as the correlation factor (CF) model. The two approaches appear to be quite different at first sight, however, both aim to recover exact exchange in regions of the system with
negligible correlation and they use the same local variables to achieve this goal. Building on the similarities, we will combine the strengths of these approaches while avoiding their problems. First, we propose to develop a new correlation factor model employing the exact exchange-energy density. Second, we suggest to develop a hybrid scheme with the local mixing coefficient derived based on the results of the correlation factor model. The CF ansatz, which does not itself involve any unknown parameters, will in this way help to replace the empirical parameters in a local hybrid
functional. Finally, we intend to compare the exchange-correlation holes of the correlation factor model with those of the local hybrids, which will serve for the mutual improvement of the holes."
EU contribution: EUR 221 718,6
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