A numerical efficient way to minimize classical density functional theory

The Journal of Chemical Physics
Markus Edelmann, Roland Roth

Abstract

The minimization of the functional of the grand potential within the framework of classical density functional theory in three spatial dimensions can be numerically very demanding. The Picard iteration, that is often employed, is very simple and robust but can be rather slow. While a number of different algorithms for optimization problems have been suggested, there is still great need for additional strategies. Here, we present an approach based on the limited memory Broyden algorithm that is efficient and relatively simple to implement. We demonstrate the performance of this algorithm with the minimization of an inhomogeneous bulk structure of a fluid with competing interactions. For the problems we studied, we find that the presented algorithm improves performance by roughly a factor of three.

References

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Citations

Aug 17, 2018·The Journal of Chemical Physics·Edyta SłykPaweł Bryk
Jul 16, 2017·Physical Review. E·Florian Gußmann, Roland Roth
Jul 15, 2016·Physical Review. E·Markus Edelmann, Roland Roth
Sep 13, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andreas Härtel
Aug 16, 2017·The Journal of Chemical Physics·Daniel Stopper, Roland Roth

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