Objective
A fully-numerical program for Density Functional Theory calculations wi be developed. The proposed approach is an amalgamation between the basis-set-free scheme of Becke (which gives a very good description of the atomic cores but is quite slow when performing the required numerical interpolations), and the plane-wave method used in solid state physics (which is extremely fast for numerical interpolation, thanks to the use of the Fast Fourier Transform, but gives a rather poor description of the atomic cores). It is expected that this new approach will incorporate the advantages of both methods, but not their respective drawbacks. In particular, we expect a good description of the nuclear cusps, and a fast algorithm (because the new procedure will allow the use of the Fast Fourier Transform). Central to the proposed approach is a change of variables that warps space towards the nuclei, thus allowing an accurate treatment of the atomic cores, while, by using a uniform grid in the new variables, the Fast Fourier Transform will be feasible.
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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Programme(s)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
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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.
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Funding Scheme
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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
85748 GARCHING
Germany
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