Objective
The present project concerns developments in computational electronic-structure theory, which are relevant to theoretical chemistry and materials science.
It aims at allowing the applicant to pursue the work he began to improve the multi-determinantal density functional theory (DFT) method proposed by Dr. Andreas Savin and coworkers, which, by combining a long-range conventional wave function calculation with a short-range density functional approximation, has the potential of curing the main shortcomings of present-day DFT.
To do so, we want to extend to general many-electron systems the recently-proposed Overhauser method which, starting from approximate effective two-electron potentials, can produce very accurate short-range system-averaged pair densities (or intracule densities) and therefore very accurate short-range correlation energies, needed in the multi-determinantal DFT approach.
For this purpose, we will need to develop and apply appropriate quantum Monte Carlo (QMC) techniques in order to access ac curate reference data.
We plan to achieve three successive objectives:
- extend and apply methods for obtaining very accurate energy-optimized QMC wave functions;
- calculate accurate short-range intracule densities from those QMC wave functions for so me atomic and molecular reference systems;
- determine the corresponding Overhauser effective two-electron potentials, and propose approximations to them.
The first two objectives will be carried out during the outgoing phase at Cornell University (USA) with Prof. Cyrus J. Umrigar where the applicant will acquire the necessary knowledge in QMC simulations, while the third objective will be done during the return phase at the University of Paris 6 (France) with Dr. Andreas Savin.
The fellowship will allow the applicant to broaden and deepen his knowledge of electronic-structure theory with benefits for the return host institution and for his future research career.
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.
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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)
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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.
FP6-2005-MOBILITY-6
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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.
OIF - Marie Curie actions-Outgoing International Fellowships
Coordinator
PARIS
France
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