• Publications
  • Influence
Real-space grid implementation of the projector augmented wave method
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. TheExpand
  • 1,038
  • 26
  • PDF
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theoryExpand
  • 1,095
  • 20
  • PDF
The atomic simulation environment-a Python library for working with atoms.
TLDR
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. Expand
  • 695
  • 14
  • PDF
A Maximum in the Strength of Nanocrystalline Copper
We used molecular dynamics simulations with system sizes up to 100 million atoms to simulate plastic deformation of nanocrystalline copper. By varying the grain size between 5 and 50 nanometers, weExpand
  • 1,069
  • 14
  • PDF
Atomic-scale simulations of the mechanical deformation of nanocrystalline metals
simulations of the plastic behavior of nanocrystalline copper. The simulations show that the main deformation mode is sliding in the grain boundaries through a large number of uncorrelated events,Expand
  • 528
  • 13
  • PDF
One-dimensional metallic edge states in MoS2.
By the use of density functional calculations it is shown that the edges of a two-dimensional slab of insulating MoS2 exhibit several metallic states. These edge states can be viewed asExpand
  • 408
  • 9
  • PDF
Softening of nanocrystalline metals at very small grain sizes
Nanocrystalline solids, in which the grain size is in the nanometre range, often have technologically interesting properties such as increased hardness and ductility. Nanocrystalline metals can beExpand
  • 1,331
  • 7