SKM 2023 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 6: Focus Session: Frontiers of Electronic-Structure Theory III (joint session O/HL)
HL 6.1: Vortrag
Montag, 27. März 2023, 10:30–10:45, TRE Ma
Testing the hell out of DFT codes with virtual oxides — Emanuele Bosoni1, •Stefaan Cottenier2, and Giovanni Pizzi3 — 1ICMAB-CSIC, Spain — 2Ghent University, Belgium — 3EPFL, Switzerland
If you use DFT to predict a property of a crystal, how confident can you be that the prediction is computed in a bug-free way? And if your DFT-code uses pseudopotentials, can you trust that the pseudopotential does not modify your predictions? Answering such questions has been the goal of a study a few years ago, in which 71 unary crystals were examined in exactly the same way by 40 different DFT methods and codes [DOI 10.1126/science.aad3000]. In a next step, a consortium of 41 scientists (*) has done a similar exercise for a much larger pool of crystals: all elements of the periodic table up to Z=96, each in 10 different crystal structures, 6 of them being (virtual) oxides that sample a range of chemical bond types and 4 being unary crystals that sample low to high coordination environments. In this presentation, we will discuss the reasons to choose these crystals, the different quality criteria by which results can be compared, we will demonstrate how this exercise leads to more precise and more trustworthy pseudopotential libraries, and we will show how this data set is shared with the community in order to foster better-tested codes and pseudopotentials for all.
(*) Unfortunately the size of this abstract does not allow to mention them all.