title: Pressure Profile Calculation with Mesh Ewald Methods.
abstract: The importance of calculating pressure profiles across liquid interfaces is increasingly gaining recognition, and efficient methods for the calculation of long-range contributions are fundamental in addressing systems with a large number of charges. Here, we show how to compute the local pressure contribution for mesh-based Ewald methods, retaining the typical N log N scaling as a function of the lattice nodes N. This is a considerable improvement on existing methods, which include approximating the electrostatic contribution using a large cutoff and the, much slower, Ewald calculation. As an application, we calculate the contribution to the pressure profile across the water/vapor interface, coming from different molecular layers, both including and removing the effect of thermal capillary waves. We compare the total pressure profile with the one obtained using the cutoff approximation for the calculation of the stresses, showing that the stress distributions obtained using the Harasima and Irving-Kirkwood path are quite similar and shifted with respect to each other at most 0.05 nm.
authors: Computational Physics Group, University of Vienna , Sensengasse 8/9, 1090 Vienna, Austria.
authors: Marcello
authors: M
authors: Sega
authors: Institut UTINAM (CNRS UMR 6213), Université Bourgogne Franche Comté , 16 route de Gray, F-25030 Besançon, France.|Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics , Szt. Gellért tér 4, H-1111 Budapest, Hungary.
authors: Balázs
authors: B
authors: Fábián
authors: Department of Chemistry, Eszterházy Károly University , Leányka u. 6, H-3300 Eger, Hungary.|Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University , Pázmány P. Stny 1/A, H-1117 Budapest, Hungary.|MTA-BME Research Group of Technical Analytical Chemistry, Szt. Gellért tér 4, H-1111 Budapest, Hungary.
authors: Pál
authors: P
authors: Jedlovszky