Computational materials science an introduction second edition author june gunn lee edition 2 revised publisher crc press 2016 isbn 1498749755 9781498749756 length 351 pages subjects. Computational materials science anintroduction junegunnlee crcpress taylorfrancisgroup bocaraton london newyork crcpressis animprintofthe taylorfranciscroup an informa business contents preface xvii author xxi chapter1 introduction 1 11 computationalmaterialsscience 1 111 humanbeingsversusmatter 1 112 computationalmaterialsscience 2 1 . Introduction to computational materials science is the perfect companion to a first course on this rapidly growing segment of our field david j srolovitz university of pennsylvania prof lesar has written an elegant book on the methods that have been found to be useful for simulating materials. 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