Mar 25, 2016
New DFT Publication from NOMAD researchers
'Reproducibility in density functional theory calculations of solids' was published in Science 25 Mar 2016 (Vol. 351, Issue 6280, DOI: 10.1126/science.aad3000).
Posted by: kylie
As explained by C. Skylaris, this publication presents 'an extensive effort by developers of the major solid-state DFT codes to provide a unified and reproducible benchmark of precision for their calculations based on a reliable criterion, the so-called Δ gauge. Using the Δ gauge, the authors found that the level of precision that can be achieved today in DFT calculations of elemental crystalline solids is comparable to the precision of the most advanced techniques for experimental measurement of the properties of materials. The work leads to the conclusion that the DFT simulation of elemental crystalline solids is a (computationally) solved problem, but also poses the question of whether we can achieve the same levels of validation and reproducibility for more complex simulations of materials involving several elements and/or several methods' (Science: Vol. 351, Issue 6280, DOI: 10.1126/science.aad3000).