Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 28: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale III

O 28.6: Vortrag

Dienstag, 1. April 2014, 12:15–12:30, TRE Ma

Low scaling algorithm for the random phase approximation — •Merzuk Kaltak, Jiri Klimeš, and Georg Kresse — University of Vienna, Computational Material Physics

The computationally most expensive step in conventional RPA implementations is the calculation of the independent particle polarizability χ. We present an RPA algorithm that calculates χ using the Green function G in real space and imaginary time. The systematic construction of optimized time and frequency grids for G is obtained by means of solving a fitting problem. Furthermore a non-uniform discrete Fourier transform between the two grids is introduced, which converges exponentially. We show that the usage of the Green function approach in combination with the optimized grids can be used for the calculation of the RPA correlation energy for large systems.