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Advanced Calculations for Defects in Materials - Electronic Structure Methods (Hardcover)
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Advanced Calculations for Defects in Materials - Electronic Structure Methods (Hardcover)
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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 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.
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