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Xavier Andrade edited Conclusions1.tex
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\section{Conclusions}
We have shown several recent developments in the realm of electronic structure theory. All these developments are based on the Octopus real-space code. They cover a broad
aspect range of
aspects.
In order to
The main limitation of real-space electronic structure calculations is that in general the number of grid points, equivalent to the number of expansion coefficients in a basis set method, that are required for each calculation is large (in the range of \(10^4\) to \(10^6\)). In standard DFT and TDDFT the amount of work and memory scales linearly with the number of grid points, and the required amount of work per grid point is small so the total cost is competitive with atomic orbital methods that require considerably less coefficients. However, there are some methods that require the calculation of objects that depend on two, or more, coordinates. For these systems, real-space methods become impractical even for moderately sized systems.