563 citations · 1k across the 15 of their papers we have counts for
15 papers
Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
Lukas Meier, Asif I. Bhatti, Leo Kestens +1
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H dif…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
An alternative approach to populate and study the Th nuclear clock isomer
M. Verlinde, S. Kraemer, J. Moens +24
A new approach to observe the radiative decay of the Th nuclear isomer, and to determine its energy and radiative lifetime, is presented. Situated at a uniquely low excitat…
The road to accuracy: machine-learning-accelerated silicon ab initio simulations
Michael Sluydts, Michiel Larmuseau, Johan Lauwaert +1
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computat…
A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths
Kaustubh Hakim, Attilio Rivolidini, Tim Van Hoolst +4
More than a third of all exoplanets can be classified as super-Earths based on radius (1-2 ) and mass (< 10 ). Here we model mass-radius relations bas…
Aliovalent Doping of CeO: DFT-study of Oxidation State and Vacancy Effects
Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier +2
The modification of the properties of CeO through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant…