Hylleraas Seminar, Peter Wind

Hylleraas seminar, hosted in Tromsø

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Speaker: Peter Wind

Title: MRChem: MultiResolution Analysis versus traditional Gaussian basis sets

Abstract: Compared to traditional Gaussian basis sets ("LCAO"), MultiResolution Analysis (MRA) seems much less effective at first sight. Millions of basis functions are required for describing a single orbital. MRChem is able to make ab initio calculations at the DFT or Hartree Fock level using MRA, for system with thousands of electrons. We will show some parts of the implementation strategy used, with focus on scaling properties. For medium to high precision, there are clear advantages compared to LCAO: MRA are simpler to use and possibly even faster.

Published Feb. 8, 2022 6:32 PM - Last modified Feb. 8, 2022 6:32 PM