On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems

Alessio Alexiadis; Stavros Kassinos

doi:10.1016/j.jnucmat.2009.10.066

On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems

Alessio Alexiadis, Stavros Kassinos^*

^*Corresponding author for this work

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C₂H₃ group that other functionals (OLYP, XLYP, PBE and BP) do not confirm.

Original language	English
Pages (from-to)	307-308
Number of pages	2
Journal	Journal of Nuclear Materials
Volume	396
Issue number	2-3
DOIs	https://doi.org/10.1016/j.jnucmat.2009.10.066
Publication status	Published - 31 Jan 2010

ASJC Scopus subject areas

Nuclear Energy and Engineering
General Materials Science
Nuclear and High Energy Physics

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10.1016/j.jnucmat.2009.10.066

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title = "On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems",

abstract = "This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm.",

author = "Alessio Alexiadis and Stavros Kassinos",

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AU - Kassinos, Stavros

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N2 - This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm.

AB - This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm.

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JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 2-3

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On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems

Abstract

ASJC Scopus subject areas

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