A numerical efficient way to minimize classical density functional theory

作者：Edelmann Markus^*; Roth Roland

来源：Journal of Chemical Physics, 2016, 144(7): 074105.

DOI：10.1063/1.4942020

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.

• 出版日期2016-2-21