90 citations · 109 across the 4 of their papers we have counts for
4 papers
Pseudopotential contributions to the quadrupole moment in charged periodic systems
M. J. Rutter
There has been much interest over many years in studying charged systems after the artificial imposition of periodic boundary conditions, and correcting for the resulting divergenc…
Charged surfaces and slabs in periodic boundary conditions
MJ Rutter
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per u…
Molecules with dipoles in periodic boundary conditions in a tetragonal cell
M. J. Rutter
When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an arti…
C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes
MJ Rutter
The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation p…