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Computational Materials Science : An Introduction (Hardcover) (June Gunn Lee)

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About this item

The book covers the essentials of computational science and gives tools and techniques to solve materials science problems using molecular dynamics and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid methods. It offers 14 new worked examples in the VASP and GUI-VASP programs, including computation of stress-strain behavior of Si-CNT composite, band structure of silicon, and Li2MnO3 battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, and VTST.

Number of Pages: 351
Genre: Science, Technology
Format: Hardcover
Publisher: Taylor & Francis
Author: June Gunn Lee
Language: English
Street Date: December 9, 2016
TCIN: 51825415
UPC: 9781498749732
Item Number (DPCI): 248-34-6034
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