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  4. Advanced Calculations for Defects in Materials: Electronic Structure Methods
 
book/monograph

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Alkauskas, Audrius  
•
Deàk, Peter
•
Neugebauer, Jörg
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June 18, 2011

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA.

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Type
book/monograph
ISBN

9783527410248

9783527638529

Scopus ID

2-s2.0-84891576999

Author(s)
Alkauskas, Audrius  

École Polytechnique Fédérale de Lausanne

Deàk, Peter

Universität Bremen

Neugebauer, Jörg

Fritz Haber Institute of the Max Planck Society

Pasquarello, Alfredo  orcid-logo

École Polytechnique Fédérale de Lausanne

Van de Walle, Chris G.

UC Santa Barbara College of Engineering

Date Issued

2011-06-18

Publisher

Wiley-VCH

Total of pages

402

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
February 17, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/246999
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