Predictive GW calculations using plane waves and pseudopotentials

By Jivr'i Klimevs, M. Kaltak, Georg Kresse. 2014

133 citations recorded by the source corpus.

$G\phantom{\rule{0}{0ex}}W$ $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ calculations are becoming increasingly popular. This paper presents two important steps forward in $G\phantom{\rule{0}{0ex}}W$ implementation: (i) a simple formula to approximately include high-energy plane-wave basis functions, which significantly improves convergence at negligible computational cost, and (ii) the identification of the need of norm-conserving partial waves in the PAW technique.

Subfields: Geophysics, Mechanics of Materials, Ocean Engineering

View Paper: https://www.semanticscholar.org/paper/832d83a9d7397acd2abca3a3f14acd4231d51d18

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In Geophysics

1. Xavier Gonze

Citations in the corpus

• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017, methodology): “[15] In contrast NCPPs have been used for decades in di ff erent ab-initio fields.”