Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

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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… (more)

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Book Details  


Publisher: Wiley-VCH (May 16, 2011)

Format: EPUB

Page count: 402 pages

File size: 4.9 MB

Protection: DRM

Language: English


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