Автор: Mark S. Gordon
Название: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems
Издательство: Wiley
Год: 2017
ISBN: 9781119129240; 1119129249
Язык: English
Формат: pdf
Размер: 57,5 mb
Страниц: 376

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system.

Topics covered include:

– Fragmentation methods
– Embedding methods
– Explicitly correlated local electron correlation methods
– Fragment molecular orbital method
– Methods for treating large molecules