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.

1. Advances in Electronic Structure Methods for Defects and Impurities in Solids2. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids3. Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications4. Accelerating GW Calculations with Optimal Polarizability Basis5. Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional6. Accurate Treatment of Solids with the HSE Screened Hybrid7. Defect Levels Through Hybrid Density Functionals: Insights and Applications8. Accurate Gap Levels and their Role in the Reliability of Other Calculated Defect Properties9. LDA+U and Hybrid Functional Calculationsfor Defects in ZnO, SnO2 and TiO210. Critical Evaluation of the LDA+U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study11. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations12. SiO2 in Density Functional Theory and Beyond13. Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors14. Electrostatic Interactions between Charged Defects in Supercells15. Formation Energies of Point Defects at Finite Temperatures16. Accurate Kohn-Sham DFT with the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling17. Ab Initio Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors18. Time-Dependent Density Functional Study of the Excitation Spectrum of Point Defects in Semiconductors19. Which Electronic Structure Method for the Study of Defects: A Commentary