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Computational Materials Chemistry : Methods and Applications - L.A. Curtiss

Computational Materials Chemistry

Methods and Applications

By: L.A. Curtiss (Editor), M.S. Gordon (Editor)

Hardcover

Published: 26th May 2004
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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. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other "layering" methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jonsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.

Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates
Molecular Modeling of Poly(ethylylene oxide) Melts and Poly(ethylene oxide) Based Polymer Electrolytes
Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling
Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates
Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials
Theoretical Methods for Modeling Chemical Processes on Semiconductor
Theoretical Studies of Growth Reactions on Diamond Surfaces
Charge Injection in Molecular Devices-Order Effects
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9781402017674
ISBN-10: 1402017677
Series: Bioelectric Engineering
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 372
Published: 26th May 2004
Publisher: Springer-Verlag New York Inc.
Country of Publication: US
Dimensions (cm): 23.2 x 15.6  x 1.91
Weight (kg): 1.57