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Alejandro Varas edited geometry optimization.tex
over 9 years ago
Commit id: 3fbfde0cbc48c9971e66853257519ce07026504b
deletions | additions
diff --git a/geometry optimization.tex b/geometry optimization.tex
index 1703e4a..a4acfdf 100644
--- a/geometry optimization.tex
+++ b/geometry optimization.tex
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\dot{\vec{v}}{(t)} = \dfrac{\vec{F}{(t)}}{m} - \dfrac{\alpha}{\Delta t}|\vec{v}(t)|\left[\hat{v}(t)-\hat{F}(t)\right]\ ,
\end{equation}
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where the second term is an introduced acceleration in a direcction "steeper" than the usual direction of motion. Oviously, if $\alpha = 0$ then $\vec{V}(t) = \vec{v}(t)$, meaning the velocity modification vanish, and the acceleration $\dot{\vec{v}}{(t)} = \vec{F}{(t)}/m$, as usual.
Finally, it is worth to note that with the inclusion of the FIRE minimizer on the Octopus code, geometry optimizations can be performed with no restriction on the force tolerance as stopping criterion, depending only on the spacing of the chosen grid to get accurate results.