Materials Modelling using Density Functional Theory: Properties and Predictions (Paperback)

<內容簡介>

。First book on density functional theory and materials modelling written for an undergraduate readership
。Self-contained, with only elementary prior knowledge in quantum mechanics assumed
。Intermediate steps and final answers provided for most exercises
。Good list of references to the original literature

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. 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. 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.
 <章節目錄>

1: Computational materials modelling from first principles
2: Many-body Schrodinger equation
3: Density-functional theory
4: Equilibrium structures of materials: fundamentals
5: Equilobrium structures of materials: calculation vs. experiment
6: Elastic properties of materials
7: Vibrations of molecules and solids
8: Phonons, vibrational spectroscopy, and thermodynamics
9: Band structures and photoelectron spectroscopy
10: Dielectric function and optical spectra
11: Density-functional theory and magnetic materials
Appendix A: Derivation of the Hartree-Fock equations
Appendix B: Derivation of the Kohn-Sham equations
Appendix C: Numerical solution of the Kohn-Sham equations
Appendix D: Reciprocal lattice and Brillouin zone
Appendix E: Pseudopotentials

內容簡介：

這是第一本針對大學本科讀者撰寫的密度泛函理論和材料建模的書籍。它解釋了如何使用密度泛函理論作為一種實用工具，計算材料的性質，而不使用任何經驗參數。材料的結構、力學、光學、電學和磁學性質在一個統一的概念框架中描述，根據量子力學的薛定諤方程，並由密度泛函理論提供動力。

這本書適用於材料科學、物理學、化學和工程學的高年級本科生和一年級研究生，他們第一次接觸原子尺度的材料研究。本書的靈感來自Perl編程語言的其中一個口號：“簡單的事應該是簡單的，困難的事應該是可能的”。根據這一理念，重點放在統一的概念上，並經常使用簡單的啟發性論證來建立自己的直覺。本書的呈現風格有些跨學科；試圖無縫結合材料科學、量子力學、電動力學和數值分析，而不使用分隔式方法。每一章都附有大量的參考文獻和練習題，以便學習時指導所有關鍵步驟和最終結果。本書可以作為量子材料理論的補充，也可以作為使用密度泛函理論進行現代材料建模技術的入門書。

章節目錄：
1: 從第一原理計算的材料建模
2: 多體薛定諤方程
3: 密度泛函理論
4: 材料的平衡結構：基礎知識
5: 材料的平衡結構：計算與實驗對比
6: 材料的彈性性質
7: 分子和固體的振動
8: 声子、振動光譜和熱力學
9: 帶結構和光電子光譜
10: 電介質函數和光譜
11: 密度泛函理論和磁性材料
附錄A: Hartree-Fock方程的推導
附錄B: Kohn-Sham方程的推導
附錄C: Kohn-Sham方程的數值解
附錄D: Re