Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

The numerical analysis of models and techniques of electronic structure computations is a long-term endeavor of prominent practical relevance given the ubiquity of such computations in several contemporary engineering and life sciences.

This highlight article in particular provides the first mathematical analysis for some discretization of the celebrated and commonly used Kohn-Sham model, within the local density approximation.

Claude Le Bris,
co-Editor-in-Chief

Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
Eric Cancès, Rachida Chakir and Yvon Maday
ESAIM: M2AN 46 (2012) 341-388
DOI: http://dx.doi.org/10.1051/m2an/2011038