Computational Materials Science : An Introduction, Hardcover by Lee, June Gun...

Computational Materials Science : An Introduction, Hardcover by Lee, June Gunn, ISBN 1498749739, ISBN-13 9781498749732, Like New Used, Free shipping in the USThis book introduces computational materials science, focusing on the first two levels of materials systems and their computational treatments with molecular dynamics and first-principles methods. It covers molecular dynamics methods based on classical mechanics; implementation of molecular dynamics into calculations with XMD and LAMMPS; first-principles methods based on quantum mechanics; solids and how bulk materials can be represented with k-points; and density functional theory calculations with various codes. This edition has expanded information on density functional theory; new worked examples in the LAMMPS, Quantum Espresso, VASP (Vienna ab initio simulation package), and MedeA-VASP programs; and post-processed results using VESTA, VMD, VTST, and MedeA. Annotation ©2017 Ringgold, Inc., Portland, OR ()