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

ESAIM: Mathematical Modelling and Numerical Analysis

Volumn 46, Issue 2, 2012, Pages 341-388

  Cancès, Eric ^a   Chakir, Rachida ^b,c   Maday, Yvon ^b,c,d  

^a UNIVERSITÉ PARIS EST   (France)

^b SORBONNE UNIVERSITÉ   (France)

^c CNRS   (France)

^d BROWN UNIVERSITY   (United States)

Author keywords

Density functional theory; Electronic structure calculation; Kohn Sham model; Nonlinear eigenvalue problem; Spectral methods; Thomas Fermi von Weizs cker model

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISCRETE EVENT SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; GROUND STATE;

ELECTRONIC STRUCTURE CALCULATIONS; KOHN-SHAM MODELS; NONLINEAR EIGENVALUE PROBLEM; SPECTRAL METHODS; THOMAS-FERMI;

LOCAL DENSITY APPROXIMATION;

EID: 84855926463     PISSN: 28227840     EISSN: 28047214     Source Type: Journal    
DOI: 10.1051/m2an/2011038     Document Type: Review

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