Xavier Andrade edited Forces and geometry optimization.tex  over 9 years ago

Commit id: 3d4c329b3c3ea49d92168fb95bacf3a44006cdb8

deletions | additions      

       

\section{Forces and geometry optimization on real-space grids}  \label{sec:forces}  %Xavier, Alejandro  When a uniform grid is used, the positions of the points break the translation invariance that one would expect from a physical system. This is reflected in that the representation of the potential of an atom sitting on top of a grid point might be slightly different from the potential of the same atom located between points. This implies that a rigid displacement of the system produces an artificial variation of the energy and other properties. If we plot the energy of the atom as a function of this rigid displacement, the energy shows an oscillation that gives this phenomena the name of egg-box effect.