Computational Materials Chemistry

Name: Computational Materials Chemistry
Brand: Springer Nature
SKU: 9781402021176
Availability: InStock

Computational Materials Chemistry

Brand

Springer Nature

Manufacturer

N/A

Part Number

GTIN

9781402021176

Condition

New

0 Reviews

0 Questions | 0 Answers

Product Description

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. Jnsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.

Available Colors

N/A

Available Sizes

N/A

1 Offer Price Range: $129.00 - $129.00

BEST PRICE

Single Product Purchase

$129.00

@ Link.springer.com BUY Now

Price Comparison

Seller	Contact Seller	List Price	On Sale	Shipping	Best Promo	Final Price	Volume Discount	Financing	Availability	Seller's Page
BEST PRICE 1 Product Purchase @ Link.springer.com Rate Seller This functionality is for registered users only. Go to Login/Register		$129.00	$129.00			$129.00		See Site	In stock	Visit Store