Rachida Chakir

  1. Numerical analysis of the planewave discretization of orbital-free and Kohn-Sham models Part I: The Thomas-Fermi-von Weizacker model.

    Authors: Eric Cancès, Rachida Chakir, Yvon Maday
    Subjects: Numerical Analysis
    Abstract

    We provide {\it a priori} error estimates for the spectral and pseudospectral
    Fourier (also called planewave) discretizations of the periodic
    Thomas-Fermi-von Weizs\"acker (TFW) model and of the Kohn-Sham model, within
    the local density approximation (LDA). These models allow to compute
    approximations of the ground state energy and density of molecular systems in
    the condensed phase. The TFW model is stricly convex with respect to the
    electronic density, and allows for a comprehensive analysis (Part I).

  2. Numerical analysis of the planewave discretization of orbital-free and Kohn-Sham models Part I: The Thomas-Fermi-von Weizacker model.

    Authors: Eric Cancès, Rachida Chakir, Yvon Maday
    Subjects: Numerical Analysis
    Abstract

    We provide {\it a priori} error estimates for the spectral and pseudospectral
    Fourier (also called planewave) discretizations of the periodic
    Thomas-Fermi-von Weizs\"acker (TFW) model and of the Kohn-Sham model, within
    the local density approximation (LDA). These models allow to compute
    approximations of the ground state energy and density of molecular systems in
    the condensed phase. The TFW model is stricly convex with respect to the
    electronic density, and allows for a comprehensive analysis (Part I).

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