Development of a fast-fourier-transform fully numerical program for density functional theory calculations

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Project 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.

Original text from CORDIS.

Participants

• MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN E.V. · MUENCHENCoordinatorGermany
• Not availableCity levelSpain

Links

• View on CORDIS