Friday, April 28, 2017

Local Fitting of the Kohn−Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

Dorothea Golze, Marcella Iannuzzi, and Jürg Hutter (2017)
Highlighted by Michael Banck

Reprinted (adapted) with permission from Dorothea Golze, Marcella Iannuzzi, and Jürg Hutter. Journal of Chemical Theory and Computation, 2017 ASAP,  Copyright 2017 American Chemical Society.

Hutter et al. have published their LRIGPW (local resolution-of-the-identity gaussian and plane waves method) paper in JCTC. The image above taken from that paper highlights that much of the total runtime for conventional GPW (the main method implemented in the CP2K package) is spent on the description of the total charge density on real-space grids ("GPW grid", dark blue). Can you spot the orange bars for the same work done in the LRIGPW approach? This takes CP2K another big step forward.

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