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

Commit id: 77f201961aaae2cb94a0271a10e25c170a071a0c

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However, the main benefit of using eq.~\ref{eq:forcesgrad} is that it is more precise when discretized on a grid, as the orbitals are smoother than the ionic potential. We illustrate this point in Fig.~\ref{fig:n2forces} where the forces obtained with the two methods  are compared. While taking the derivative of the atomic potential  gives forces with a considerable oscillation due to the grid discretization, grid,  using the derivative of the orbitals gives a force that is smoother. consirably smoothe.