68 citations · 124 across the 7 of their papers we have counts for
4 papers · 1 filter
DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism
H. L. Devereux, C. Cockrell, A. M. Elena +8
Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experi…
A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate
Ivan Scivetti, Mats Persson
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new meth…
The electrostatic interaction of an external charged system with a metal surface: a simplified density functional theory approach
Iván Scivetti, Mats Persson
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films support…
Effect of quantization of vibrations on the structural properties of crystals
I. Scivetti, N. I. Gidopoulos, J. Kohanoff
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology base…