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Xavier Andrade edited Forces and geometry optimization.tex
over 9 years ago
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\right]\ .
\end{equation}
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This previous transformation has two advantages for numerical implementations:
First, it is not necessary to implement the derivative of the ionic
potential, that can be quite complex and difficult to code, especially
when relativistic corrections are included. The
second advantage
is
that the representation of
the derivative of the ionic potential
requires a better discretization than the potential itself, so the this alternative
expression of the force formula is that it is more precise when
discretized. discretized on a grid, as the orbitals are smoother than the ionic potential. We illustrate this
second 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
discretization
(this point is discussed in detail in the following section), discretization, using
the derivative of the orbitals gives a force that is smooth and
equivalent to the one obtained by finite-differences with half the
spacing.
Additionally, eq.~\ref{eq:forcesgrad} is easier to implement than eq.~\ref{eq:forcespot} as it does not require the implementation of the derivatives of the potential, that can be quite complex and difficult to code, especially when relativistic corrections are included.