Computer simulation techniques are now having a major impact on almost
all areas of the physical and biological sciences. This book
concentrates on the application of these methods to inorganic
materials, including topical and industrially relevant systems
including zeolites and high Tc superconductors.
The central theme of the book is the use of modern simulation
techniques as a structural tool in solid state science. COMPUTER
MODELLING IN INORGANIC CRYSTALLOGRAPHY describes the current range of
techniques used in modeling crystal structures, and strong emphasis is
given to the use of modeling in predicting new crystal structures and
refining partially known structures. It also reviews new opportunities
being opened up by electronic structure calculation and explains the
ways in which these techniques are illuminating our knowledge of
bonding in solids.
Key Features
* Includes a thorough review of the technical basis of relevant
contemporary methodologies including minimization, Monte-Carlo,
molecular dynamics, simulated annealing methods, and electronic
structure methods
* Highlights applications to amorphous and crystalline solids
* Surveys simulations of surface and defect properties of solids
* Discusses applications to molecular and inorganic solids
Les mer
Produktdetaljer
ISBN
9780121641351
Publisert
2008
Utgiver
Vendor
Academic Press
Språk
Product language
Engelsk
Format
Product format
Digital bok
Antall sider
340
Forfatter