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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.