output
20032022
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2015Show all

3 papers · 1 filter

cond-mat.mtrl-sci2015★ 3 cited

Diffusion Mechanisms in LiCoO -- A Computational Study

Teutë Bunjaku, Andreas Pedersen, Mathieu Luisier

An atomistic study of the order-effect occurring in LiCoO at is presented and an explanation for the computationally and experimentally observed dip in the Li d…

cond-mat.mtrl-sci2015★ 27 cited

Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: a first-principles study

Petr A. Khomyakov, Mathieu Luisier, Andreas Schenk

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in straine…

cond-mat.mtrl-sci2015★ 8 cited

The reversible lithiation of SnO: a three-phase process

Andreas Pedersen, Petr A. Khomyakov, Mathieu Luisier

A high reversible capacity is a key feature for any rechargeable battery. In the lithium-ion battery technology, tin-oxide anodes do fulfill this requirement, but a fast loss of ca…