UID:
almafu_9959327597702883
Format:
1 online resource (xviii, 384 pages) :
,
illustrations
ISBN:
9783527638529
,
3527638520
,
9783527638543
,
3527638547
Content:
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.
Note:
Advances in Electronic Structure Methods for Defects and Impurities in Solids / Chris G Van de Walle, Anderson Janotti -- Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids / William D Parker, John W Wilkins, Richard G Hennig -- Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications / Matteo Giantomassi, Martin Stankovski, Riad Shaltaf, Myrta Gruning, Fabien Bruneval, Patrick Rinke, Gian-marco Rignanese -- Accelerating GW Calculations with Optimal Polarizability Basis / Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, Stefano Baroni -- Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional / S J Clark, John Robertson -- Accurate Treatment of Solids with the HSE Screened Hybrid / Thomas M Henderson, Joachim Paier, Gustavo E Scuseria -- Defect Levels Through Hybrid Density Functionals: Insights and Applications / Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello -- Accurate Gap Levels and Their Role in the Reliability of Other Calculated Defect Properties / Peter Deak, Adam Gali, B̀lint Aradi, Thomas Frauenheim -- LDA + U and Hybrid Functional Calculations for Defects in ZnO, SnO₂, and TiO₂ / Anderson Janotti, Chris G Van de Walle -- Critical Evaluation of the LDA + U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study / Adisak Boonchun, Walter R L Lambrecht -- Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations / Stephan Lany -- SiO₂ in Density Functional Theory and Beyond / L Martin-Samos, G Bussi, A Ruini, E Molinari, M J Caldas -- Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors / Su-Huai Wei, Yanfa Yan -- Electrostatic Interactions between Charged Defects in Supercells / Christoph Freysoldt, Jorg Neugebauer, Chris G Van de Walle -- Formation Energies of Point Defects at Finite Temperatures / Blazej Grabowski, Tilmann Hickel, Jorg Neugebauer -- Accurate Kohn-Sham DFT With the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling / Patrick R Briddon, Mark J Rayson -- Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors / Uwe Gerstmann -- Time-Dependent Density Functional Study on the Excitation Spectrum of Point Defects in Semiconductors / Adam Gali -- Which Electronic Structure Method for The Study of Defects: A Commentary / Walter R L Lambrecht.
Additional Edition:
Print version: Advanced calculations for defects in materials. Weinheim : Wiley-VCH, ©2011 ISBN 3527410244
Language:
English
Keywords:
Electronic books.
;
Electronic books.
;
Electronic books.
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527638529
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527638529
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527638529
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