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From density matrix functionals to exchange-correlation functionals in density functional theory


The failures of the current Kohn-Sham density functional theory (KS DFT) implementations severely limit their usefulness in modelling of chemical phenomena. Since they are inherent to functionals that express the KS exchange-correlation energy as an integral of a simple function of the electron density and its derivatives, a careful investigation of various alternatives to the conventional KS formalism that retain its low computational cost while improving the description of and unusual and species is highly warranted. In this proposal, a research program aiming at the development of a novel orbital-dependent exchange-correlation electron density functional (ODXC functional) that will not suffer from the deficiencies of the current local and semi local density functionals employed in the KS DFT schemes is outlined. New ODXC functional, which will depend on both occupied and unoccupied KS orbitals, will be specially suited to properly describe dissociation of the molecules, and to reproduce dispers ion interactions. It will be based on the one-electron reduced density matrix (one-matrix) functional approach, namely, the prospective ODXC functional will inherit its form from the one-matrix counterpart. Additionally, new computationally efficient method for approximate solving of the optimised effective potential (OEP) equation that yields the corresponding local exchange-correlation potential will be developed. Special attention will be paid to assuring a correct long-range behaviour of the latter. The novel ODXC functional and the OEP scheme will be efficiently computer-implemented and a number of tests on simple atoms, molecules, and noble gas dimers will be conducted.

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De Boelelaan 1105

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