COMPUTATIONAL MATERIALS CHEMISTRY: METHODS AND APPLICATIONS

CURTISS

ISBN 10: 8184898843 / ISBN 13: 9788184898842

Published by SPRINGER INDIA, 2012

About this Item

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Bibliographic Details

• Title: COMPUTATIONAL MATERIALS CHEMISTRY: METHODS AND APPLICATIONS
• Publisher: SPRINGER INDIA
• Publication Date: 2012
• Language: English
• ISBN 10: 8184898843
• ISBN 13: 9788184898842
• Binding: Papeback
• Edition: International Edition
• Condition: New

About this title

Synopsis

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. F