On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation

Summary In this paper, details of an implementation of a numerical code for computing the Kohn–Sham equations are presented and discussed. A fully self‐consistent method of solving the quantum many‐body problem within the context of density functional theory using a real‐space method based on finite...

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Bibliographic Details

Published in:	International journal for numerical methods in engineering Vol. 106; no. 11; pp. 863 - 888
Main Authors:	Davydov, Denis, Young, Toby D., Steinmann, Paul
Format:	Journal Article
Language:	English
Published:	Bognor Regis Blackwell Publishing Ltd 15.06.2016 Wiley Subscription Services, Inc
Subjects:	adaptive finite element method Algorithms atomic and molecular physics Carbon Computation Finite element method Hydrogen Kohn-Sham equations Lithium Mathematical analysis Mathematical models
ISSN:	0029-5981, 1097-0207
Online Access:	Get full text
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