Edinburgh Research Explorer Pseudospectral methods for density functional theory in bounded and unbounded domains Citation for published version: Nold, A, Goddard, B, Yatsyshin, P, Savva, N & Kalliadasis, S 2017, 'Pseudospectral methods for density functional theory in bounded and unbounded domains', Journal of Computational Physics, vol. 334, pp. 639- 664. https://doi.org/10.1016/j.jcp.2016.12.023 Digital Object Identifier (DOI): 10.1016/j.jcp.2016.12.023 Link: Link to publication record in Edinburgh Research Explorer Document Version: Peer reviewed version Published In: Journal of Computational Physics General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal requirements associated with these rights. Take down policy The University of Edinburgh has made every reasonable effort to ensure that Edinburgh Research Explorer content complies with UK legislation. If you believe that the public display of this file breaches copyright please contact
[email protected] providing details, and we will remove access to the work immediately and investigate your claim. Download date: 05. Oct. 2021 Pseudospectral methods for density functional theory in bounded and unbounded domains Andreas Nold∗1, Benjamin D. Goddard2, Peter Yatsyshin1, Nikos Savva3, and Serafim Kalliadasisy1 1Department of Chemical Engineering, Imperial College London, London, SW7 2AZ, UK 2School of Mathematics and Maxwell Institute for Mathematical Sciences, The University of Edinburgh, Edinburgh, EH9 3FD, UK 3School of Mathematics, Cardiff University, Cardiff CF24 4AG, United Kingdom January 24, 2017 Abstract Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions.