Ab initio Carr-Parrinello simulations of high temperature GeO 2 have been carried out using a set of different parameters supposedly significantly affecting the results, as well as the computing times. A particular attention has been paid to the effects related with the plane waves cut-off using lower and higher values than commonly suggested. Comparisons of the results for the different values are presented and illustrated indicating that the results are essentially the same.
|Titolo:||Ab Initio Carr-Parrinello Simulations of High Temperature GeO 2 : a comparison of the effects of plane waves cut-off and time step choice.|
|Data di pubblicazione:||2016|
|Appare nelle tipologie:||Contributo in volume (capitolo o saggio)|