The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'.
Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition.
PDF Download Materials Modelling using Density Functional Theory: Properties and Predictions
The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning.
This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory. His research team specializes in the computational modelling of nanomaterials and the development of methods for electronic structure calculations. Besides his research work, he teaches two undergraduate courses on the quantum theory of materials at the University of Oxford. Show More Table of Contents 1. Computational materials modelling from first principles 2. Many-body Schrodinger equation 3.
Density-functional theory 4. Equilibrium structures of materials: fundamentals 5. Equilibrium structures of materials: calculations vs. Elastic properties of materials 7. Vibrations of molecules and solids 8. Phonons, vibrational spectroscopy, and thermodynamics 9. Band structures and photoelectron spectroscopy Dielectric function and optical spectra See All Customer Reviews. Shop Books. Read an excerpt of this book!
Picture Information. Have one to sell? Sell now - Have one to sell? Get an immediate offer. Get the item you ordered or get your money back.
Collecting Miniature Books
Learn more - opens in new window or tab. Seller information greatbookprices1 Contact seller.
Visit store. See other items More See all. Item Information Condition:.
Download Materials Modelling Using Density Functional Theory: Properties And Predictions
Sign in to check out Check out as guest. The item you've selected was not added to your cart. Add to Watchlist Unwatch. Watch list is full. May not ship to Germany - Read item description or contact seller for shipping options. See details. Item location:. Jessup, Maryland, United States. Ships to:. This amount is subject to change until you make payment. For additional information, see the Global Shipping Program terms and conditions - opens in a new window or tab This amount includes applicable customs duties, taxes, brokerage and other fees. For additional information, see the Global Shipping Program terms and conditions - opens in a new window or tab.
Any international shipping is paid in part to Pitney Bowes Inc. Learn More - opens in a new window or tab International shipping and import charges paid to Pitney Bowes Inc. Learn More - opens in a new window or tab Any international shipping and import charges are paid in part to Pitney Bowes Inc. Learn More - opens in a new window or tab Any international shipping is paid in part to Pitney Bowes Inc.
Learn More - opens in a new window or tab. Report item - opens in a new window or tab. Seller assumes all responsibility for this listing. Item specifics Condition: Like New: A book that looks new but has been read. Cover has no visible wear, and the dust jacket if applicable is included for hard covers.
May be very minimal identifying marks on the inside cover.
Materials Modelling using Density Functional Theory: Properties and Predictions
New frontiers for the materials genome initiative Juan J. References Publications referenced by this paper. Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds , a new group of thermoelectric materials identified by first - principles high - throughput screening. Computational exploration of the binary A 1 B 2 chemical space for thermoelectric performance.
Wang , Z. Wang , W. Setyawan , N. Mingo , S. Conventional superconductivity at kelvin at high pressures in the sulfur hydride system Alexander P. Drozdov , Mikhail I. Eremets , Ivan A.