The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.

By Joachim A. Paier, R. Hirschl, Martijn Marsman, Georg Kresse. Journal of Chemical Physics, 2005

891 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e084f1f6561b4961aad718fe2035768fab462eb2

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Kristian Sommer Thygesen
2. Jens K. Nørskov
3. Karsten Wedel Jacobsen
4. T. Olsen
5. H. Häkkinen
6. Jeff Greeley
7. Ronald E. Miller

In Materials Chemistry

1. Jens K. Nørskov
2. Kristian Sommer Thygesen
3. Bjørk Hammer
4. T. Olsen
5. H. Hansen
6. H. Häkkinen
7. J. Schiøtz
8. Karsten Wedel Jacobsen

Citations in the corpus

• Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method (2010, methodology): “As the PAW related expressions are independent of the basis, we refer to [51] for their derivation, and sketch only the main features here.”
• TitaniQ under pressure: the effect of pressure and temperature on the solubility of Ti in quartz (2010, methodology): “1996) with a plane wave basis set (Kresse and Furthmuller 1996; Paier et al. 2005), implemented with CPMD code (IBM Corporation), and utilizing the IBM BG/L architecture (Andreoni and Curioni 2000; Bekas and Curioni 2008).”