Objective
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences inorganic chemistry noble gases
- natural sciences chemical sciences physical chemistry quantum chemistry
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2002-MOBILITY-5
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
AMSTERDAM
Netherlands
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.