Generating and grading 34 Optimised Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo

Abstract

In the last decades, material discovery has been a very active research field driven by the necessity of new materials for different applications. This has also included materials incorporating heavy elements, beyond the stable isotopes of lead. Most of actinides exhibit unique properties that make them useful in various applications. Further, new heavy elements, taking the name of super-heavy elements, have been synthesized, filling previously empty space of Mendeleev periodic table. Their chemical bonding behaviour, of academic interest at present, would also benefit of state-of-the-art modelling approaches. In particular, in order to perform first-principles calculations with planewave basis sets, one needs corresponding pseudopotentials. In this work, we present a series of fully-relativistic optimised norm-conserving Vanderbilt pseudopotentials (ONCVPs) for thirty-four actinides and super-heavy elements. The scalar relativistic version of these ONCVPs is tested by comparing equations of states for crystals, obtained with \textsc{abinit} 9.6, with those obtained by all-electron zeroth-order regular approximation (ZORA) calculations performed with the Amsterdam Modelling Suite BAND code. $\Delta$-Gauge and $\Delta_1$-Gauge indicators are used to validate these pseudopotentials. This work is a contribution to the PseudoDojo project, in which pseudopotentials for the whole periodic table are developed and systematically tested. The fully-relativistic pseudopotential files (i.e. including spin-orbit coupling) are available on the PseudoDojo web-interface pseudo-dojo.org under the name NC FR (ONCVPSP) v4.x. Pseudopotentials are made available in psp8 and UPF2 formats, both convenient for \textsc{abinit}, the latter being also suitable for Quantum ESPRESSO