A benchmark for materials simulation

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Science  25 Mar 2016:
Vol. 351, Issue 6280, pp. 1394-1395
DOI: 10.1126/science.aaf3412

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Density functional theory (DFT) stands out from all first-principles quantum mechanical methods for the simulation of materials, as it enables very good approximations for the complicated components of electronic motion called exchange and correlation. DFT is the method of choice for many materials simulations because of the availability of general-purpose programs that can perform calculations on any material. Results obtained with one DFT program need to be reproducible by any of the other DFT programs, and this has not been straightforward up to now. On page 10.1126/science.aad3000 of this issue, Lejaeghere et al. (1) describe 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.