Comparative study of major ab initio software for materials science

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Name Comparative study of major ab initio software for materials science
Description Comparing major ab initio software for materials science
Project financing   SNIC
Is active yes
Start date 2012-02-01
End date 2014-02-01

This project aims to compare the speed, parallel scaling, and usability of several high profile ab initio software packages for materials science, viz. VASP, Quantum Espresso, ABINIT, and GPAW. It was initiated by request of the SeRC electronic structure community. So far, studies of VASP vs ABINIT, and VASP vs Quantum Espresso (still ongoing) have been published on Peter Larsson's blog at NSC. The aim is to also investigate the GPAW finite-difference code.

Members

Centre Role Field
Peter Larsson (NSC) NSC Application expert Computational materials science
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