04790cam a2200553Ia 4500 ocn739118526 OCoLC 20171116135947.0 m o d cr cn||||||||| 110706s2011 gw a ob 001 0 eng d 9783527638529 (electronic bk.) 3527638520 (electronic bk.) 9783527638543 (electronic bk.) 3527638547 (electronic bk.) 9783527410248 (hbk. ; acid-free paper) 3527410244 (hbk. ; acid-free paper) 9786613173652 AU@ 000047774162 DEBSZ 372695973 NZ1 14146247 NZ1 15340673 DEBBG BV043393303 (OCoLC)739118526 (OCoLC)745970610 (OCoLC)747412455 10.1002/9783527638529 Wiley InterScience http://www3.interscience.wiley.com DG1 eng pn DG1 CDX E7B OCLCQ EUN GZM DEBSZ OCLCQ YDXCP N$T OCLCO COO OCLCQ OCLCO OCLCQ OCLCO DEBBG MAIN TA418.5 .A38 2011 TEC 021000 bisacsh 620.1/1 23 Advanced calculations for defects in materials : electronic structure methods / edited by Audrius Alkauskas [and others]. [electronic resource] Weinheim : Wiley-VCH, ©2011. 1 online resource (xviii, 384 pages) : illustrations text txt rdacontent computer c rdamedia online resource cr rdacarrier Includes bibliographical references and index. 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. Print version record. Materials Defects Mathematics. Materials Testing Mathematical models. Semiconductors Materials Testing. TECHNOLOGY & ENGINEERING Material Science. bisacsh Electronic books. Alkauskas, Audrius. Print version: Advanced calculations for defects in materials. Weinheim : Wiley-VCH, ©2011 3527410244 (DLC) 2012359010 (OCoLC)682895142 http://onlinelibrary.wiley.com/book/10.1002/9783527638529 Wiley Online Library ddc BK 205166 205166