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valuation of three dimensional Coulomb integrals with a wavelet approach – running

In high precision electron structure calculations of chemical and solid-state physics, traditionally atom-specific basis functions are used to compute one- and two-electron integrals of the Coulomb interaction potential. In the present study we show, that using a wavelet approach, the evaluation of such integrals leads to a much more economical scheme compared to the atomic basis function (LCAO) based calculations. Using the wavelet (scaling function) basis set gives a general, system independent, therefore more efficient solution. These calculations are running on GPUs, which reduces significally the evaluation time.

Project owner:
Szegletes Luca (Automatizálási és Alkalmazott Informatikai Tanszék)
Members:
Fizika Intézet (TTK-PHY)
Automatizálási és Alkalmazott Informatikai Tanszék (VIK-AAIT)