Even so, the author does a remarkable job of helping the reader make choices that are faced in practice.' The presentation of the material is not overly burdened by equations and formulae. The author uses plenty of analogies and everyday examples and draw parallels with the subject matter. It presents key insights in a format that is highly accessible. 'This is a book designed with a beginning practitioner in mind. Armand Soldera, University of Sherbrooke, Quebec, Canada However, most of the time, it has been carried out by non-expert persons! This book is certainly intended for them.' More and more publications are published where a simulation part needs to be inserted. Moreover, materials are currently important in science, and simulation will play an increasingly important role. How do the students then get knowledge of the simulation techniques? One response is a book like Computational Materials Science where theory is ‘simply’ explained, and several exercises are shown. This is particularly true in a chemistry department. 'Simulation remains a discipline that is usually acquired in a research lab. Jeff Terry, Illinois Institute of Technology, USA

The author has really written an excellent textbook for computational materials science.' I find that this helps students to understand the limitations of the techniques. They also go into detail where the calculations have problems. The examples highlight important problems in condensed matter physics. It covers the mechanics of calculations in enough detail so that the techniques are understood by the reader. The second edition continues the well written explanations present in the first. I commend the author for this outstanding addition. This opens the book to many more students worldwide. It includes examples designed to be used with Open Source Computational Codes. 'The second edition of Computational Materials Science: An Introduction improves upon the first version of the textbook. Rene Corrales, University of Arizona, USA Better than a ‘Hitchhikers guide through the materials computational galaxy’ because it’s intentionally a guide not a random one.' You get to know the underlying theory with enough detail to manage understanding, and it projects you to the next stages of employing particular codes to solve problems and predict properties. 'This text takes you on a ‘working’ tour of the most important computational methods available to materials scientist today. Al Rey Villagracia, De La Salle University, Manila, Philippines I will continually use this book for my class and research. Definitely, this book has help me to teach density functional theory to my students and mentees. 'Books such as this allow my students – the new generation - to catch up with our fast progressing knowledge and technology. Erich Wimmer, Materials Design, Inc., Angel Fire, New Mexico, USA It intrigues the reader to start using the leading methods in computational materials science, to simulate interesting systems, and to become excited about the remarkable capabilities of today’s computational methods.' 'The delightful and pragmatic style of this book is irresistible. 1.2 Methods in Computational Materials ScienceĢ.3 Solutions for Newton’s Equations of MotionĬhapter 3 MD Exercises with XMD and LAMMPSģ.4 Speed Distribution of Ar Gas: A Computer Experimentģ.7 Water Nano-droplet Wrapped by Graphene Nano-ribbon (GNR)ģ.8 Stress-strain Behavior of Si-CNT CompositeĬhapter 5 Density Functional Theory (DFT)ĥ.4 Exchange-correlation (XC) Functionalsħ.1 VASP (Vienna ab-initio Simulation Package)ħ.10 Band Structure of Silicon (Si)-HSE06ħ.13 Li2MnO3 Battery System with GGA+U MethodĪppendix 1 List of Symbols and Abbreviations

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