Dear Niels, I am probably not the most suited to answer and, probably, the best mailing list to address this problem is the qe-developers one ([email protected]). Moreover, it is not fully clear to me what you are planning to do (Ewald sum is only part of the electrostatic energy of the system, the other relevant one being the Hartree term, are you proposing a 2D version of that as well? or you include all electrostatic under the Ewald label? or you refer to something else...), so I apologize in advance if I got it wrong.
On my side, I have been working with reduced dimensionality systems and I have been (recently) implementing the 2D and 1D version of the Martyna-Tuckermann correction schemes (Mináry, P., Tuckerman, M. E., Pihakari, K. A., & Martyna, G. J. (2002) The Journal of Chemical Physics, 116(13), 5351–5362. http://doi.org/10.1063/1.1453397). I haven't committed anything yet, as I am still debugging the code, but I plan to make it public as soon as everything is sound. On the other hand, I have also implemented some quadratic correction schemes (for 0D and 2D systems, some details in Andreussi, O., & Marzari, N. (2014). Electrostatics of solvated systems in periodic boundary conditions. Physical Review B, 90(24), 245101. http://doi.org/10.1103/PhysRevB.90.245101) inside the Environ module that we are developing, www.quantum-environment.org. I guess any new fully working (and maintained) feature would be a plus for the code, even if there are already similar things under development. Best, Oliviero Andreussi Senior Postdoctoral Associate École Polytechnique Fédérale de Lausanne (EPFL) and Università della Svizzera Italiana (USI) of Lugano Switzerland On 10/12/2015 02:32 PM, Niels R. Walet wrote: > The title says it all--Has anyone ever tried to replace the 3D Ewald sum > in quantum espresso with a quasi-2D slab Ewald sum (yes, I know, that > would not be general, and requires on using certain type of crystal unit > cells). > If it has bot been done, am I daft to think it should not be a total > mistake to implement it? > Niels > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
