Pseudospectral methods for density functional theory in bounded and unbounded domains

Andreas Nold, Benjamin Goddard, Peter Yatsyshin, Nikos Savva, Serafim Kalliadasis

Research output: Contribution to journalArticlepeer-review

Abstract

Classical Density Functional Theory (DFT) is a statistical–mechanical framework to analyse fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of interfacial phenomena, as well as problems in adsorption, colloidal science and phase transitions in fluids. Typical DFT equations are highly non-linear, stiff and contain several convolution terms. We propose a novel, efficient pseudo-spectral collocation scheme for computing the non-local terms in real space with the help of a specialised Gauss quadrature. Due to the exponential accuracy of the quadrature and a convenient choice of collocation points near interfaces, we can use grids with a significantly lower number of nodes than most other reported methods. We demonstrate the capabilities of our numerical methodology by studying equilibrium and dynamic two-dimensional test cases with single- and multispecies hard-sphere and hard-disc particles modelled with fundamental measure theory, with and without van der Waals attractive forces, in bounded and unbounded physical domains. We show that our results satisfy statistical mechanical sum rules.
Original languageEnglish
Pages (from-to)639-664
Number of pages26
JournalJournal of Computational Physics
Volume334
Early online date23 Dec 2016
DOIs
Publication statusPublished - 1 Apr 2017

Fingerprint Dive into the research topics of 'Pseudospectral methods for density functional theory in bounded and unbounded domains'. Together they form a unique fingerprint.

Cite this