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Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Inga Pudza, Dmitry Bocharov, Andris Anspoks +4
Understanding interlayer and intralayer coupling in two-dimensional layered materials (2DLMs) has fundamental and technological importance for their large-scale production, enginee…
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…
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
D. Bocharov, M. Krack, Yu. Rafalskij +2
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher…
Coexistence of tetrahedral and octahedral-like sites in amorphous phase change materials
S. Caravati, M. Bernasconi, T. D. Kuehne +2
Chalcogenide alloys are materials of interest for optical recording and non-volatile memories. We perform ab-initio molecular dynamics simulations aiming at shading light onto the…
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
Thomas D. Kühne, Matthias Krack, Fawzi R. Mohamed +1
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Dependin…