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001018070 0247_ $$2doi$$a10.1038/s42254-023-00655-3
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001018070 1001_ $$0P:(DE-HGF)0$$aBosoni, Emanuele$$b0
001018070 245__ $$aHow to verify the precision of density-functional-theory implementations via reproducible and universal workflows
001018070 260__ $$aLondon$$bSpringer Nature$$c2024
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001018070 520__ $$aDensity-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals.
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001018070 7001_ $$0P:(DE-HGF)0$$aBeal, Louis$$b1
001018070 7001_ $$0P:(DE-HGF)0$$aBercx, Marnik$$b2
001018070 7001_ $$0P:(DE-HGF)0$$aBlaha, Peter$$b3
001018070 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b4
001018070 7001_ $$0P:(DE-Juel1)165743$$aBröder, Jens$$b5
001018070 7001_ $$0P:(DE-HGF)0$$aCallsen, Martin$$b6
001018070 7001_ $$0P:(DE-HGF)0$$aCottenier, Stefaan$$b7
001018070 7001_ $$0P:(DE-HGF)0$$aDegomme, Augustin$$b8
001018070 7001_ $$0P:(DE-HGF)0$$aDikan, Vladimir$$b9
001018070 7001_ $$0P:(DE-HGF)0$$aEimre, Kristjan$$b10
001018070 7001_ $$0P:(DE-HGF)0$$aFlage-Larsen, Espen$$b11
001018070 7001_ $$0P:(DE-HGF)0$$aFornari, Marco$$b12
001018070 7001_ $$0P:(DE-HGF)0$$aGarcia, Alberto$$b13
001018070 7001_ $$0P:(DE-HGF)0$$aGenovese, Luigi$$b14
001018070 7001_ $$0P:(DE-HGF)0$$aGiantomassi, Matteo$$b15
001018070 7001_ $$0P:(DE-HGF)0$$aHuber, Sebastiaan P.$$b16
001018070 7001_ $$0P:(DE-Juel1)176816$$aJanssen, Henning$$b17
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001018070 7001_ $$0P:(DE-HGF)0$$aMarsman, Martijn$$b24
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001018070 7001_ $$0P:(DE-Juel1)141860$$aMichalicek, Gregor$$b26
001018070 7001_ $$0P:(DE-HGF)0$$aMirhosseini, Hossein$$b27
001018070 7001_ $$0P:(DE-HGF)0$$aMüller, Tiziano M. A.$$b28
001018070 7001_ $$0P:(DE-HGF)0$$aPetretto, Guido$$b29
001018070 7001_ $$0P:(DE-HGF)0$$aPickard, Chris J.$$b30
001018070 7001_ $$0P:(DE-HGF)0$$aPoncé, Samuel$$b31
001018070 7001_ $$0P:(DE-HGF)0$$aRignanese, Gian-Marco$$b32
001018070 7001_ $$0P:(DE-HGF)0$$aRubel, Oleg$$b33
001018070 7001_ $$0P:(DE-HGF)0$$aRuh, Thomas$$b34
001018070 7001_ $$0P:(DE-HGF)0$$aSluydts, Michael$$b35
001018070 7001_ $$0P:(DE-HGF)0$$aVanpoucke, Danny E. P.$$b36
001018070 7001_ $$0P:(DE-HGF)0$$aVijay, Sudarshan$$b37
001018070 7001_ $$0P:(DE-HGF)0$$aWolloch, Michael$$b38
001018070 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b39
001018070 7001_ $$0P:(DE-HGF)0$$aYakutovich, Aliaksandr V.$$b40
001018070 7001_ $$0P:(DE-HGF)0$$aYu, Jusong$$b41
001018070 7001_ $$0P:(DE-HGF)0$$aZadoks, Austin$$b42
001018070 7001_ $$0P:(DE-HGF)0$$aZhu, Bonan$$b43
001018070 7001_ $$0P:(DE-HGF)0$$aPizzi, Giovanni$$b44$$eCorresponding author
001018070 773__ $$0PERI:(DE-600)2947490-5$$a10.1038/s42254-023-00655-3$$p45-58$$tNature reviews / Physics$$v6$$x2522-5820$$y2024
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