TY  - DATA
AU  - Lee, June Gunn.
TI  - Computational Materials Science: : An Introduction
SN  - 9781000005233
U1  - 620.110 113 
PY  - 2016///
CY  - Boca Raton
PB  - : CRC Press
KW  - Materials-Data Processing
KW  - Materials-Mathematical Models
N2  - This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) 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-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S 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, VTST, and MedeA
UR  - https://ebookcentral.proquest.com/lib/iitjin/detail.action?docID=5718787
ER  -