Kurt Lejaeghere

TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.

TL;DR: A practical protocol is proposed that allows any scientist—experimental or theoretical—to determine justifiable error estimates for many basic property predictions, without having to perform additional DFT calculations.

TL;DR: The use of substrate clamping and biaxial strain is reported to render black-phase CsPbI3 thin films stable at room temperature, a response verified by ab initio thermodynamic modeling.

TL;DR: An analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication, and the new capabilities of abinit that have been implemented during the last three years are covered, complementing a recent update of the2009 article published in 2016.

TL;DR: In this paper, the authors present a comprehensive review of density-functional theory calculations (DFT) error analysis for a large set of crystalline solids, containing all ground-state elemental crystals (except most lanthanides).