Density Functional Theory: A Practical Introduction
Density Functional Theory: A Practical Introduction
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DOI：
10.1002/9780470447710
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发表时间：
2009-03
期刊：
影响因子：
--
通讯作者：
D. Sholl;J. Steckel
中科院分区：
文献类型：
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作者：
D. Sholl;J. Steckel
第一章：什么是密度泛函理论？1.1如何学习本书。1.2 DFT在行动中的例子。1.3薛定谔方程。1.4密度泛函理论--从波函数到电子密度。1.5交易所相关职能部门。1.6量子化学游客。1.7 DFT不能做什么？1.8其他领域的密度泛函理论。1.9如何接近这本书(重温)。第二章：简单固体的密度泛函计算。2.1周期结构、超晶胞和晶格参数。2.2面居中立方体材质。2.3六角紧密堆积材料。2.4晶体结构预测。2.5相变。第三章：密度泛函计算中的螺母和螺栓。3.1互易空间和k点。3.2切断能源供应。3.3数值优化。3.4DFT总能量--迭代优化问题。3.5几何优化。第四章：固体表面的密度泛函计算。4.1为什么曲面很重要。4.2周期性边界条件和板模型。4.3选择k点进行曲面计算。4.4按米勒指数对表面进行分类。4.5表面松弛。4.6表面能的计算。4.7对称和非对称板模型。4.8曲面重建。4.9吸附在表面上。4.10表面覆盖的影响。第五章：振动频率的密度泛函理论计算。5.1分离的分子。5.2原子集合体的振动。表面上有5.3个分子。5.4零点能量。5.5声子和离域模式。第六章：用过渡态理论计算化学过程的速率。6.1一个一维的例子。6.2多维过渡态理论。6.3寻找过渡国家。6.4找到正确的过渡国。6.5将个别费率与整体动态联系起来。6.6量子效应和其他并发症。第七章：从头算热力学的平衡相图。7.1散装金属氧化物的稳定性。7.2金属和金属氧化物表面的稳定性。7.3多重化学势和耦合化学势。第八章：电子结构和磁性。8.1态的电子密度。8.2本地DOS和原子电荷。8.3磁性。第9章：从头算分子动力学。9.1经典分子动力学。9.2从头算分子动力学。9.3从头算分子动力学的应用。第十章：超越“标准”计算的精度和方法。10.1密度泛函计算有多准确？10.2选择A泛函。10.3个物理精度的例子。10.4改进电子关联处理的DFT+X方法。10.5采用线性标度法和经典力场的大型系统。10.6结论。
Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrodinger Equation. 1.4 Density Functional Theory - From Wavefunctions to Electron Density. 1.5 The Exchange-Correlation Functional. 1.6 The Quantum Chemistry Tourist. 1.7 What Can't DFT Do?. 1.8 Density Functional Theory in Other Fields. 1.9 How To Approach This Book (Revisited). Chapter 2: DFT Calculations for Simple Solids. 2.1 Periodic Structures, Supercells, and Lattice Parameters. 2.2 Face Centered Cubic Materials. 2.3 Hexagonal Close Packed Materials. 2.4 Crystal Structure Prediction. 2.5 Phase Transformations. Chapter 3: Nuts and Bolts of DFT Calculations. 3.1 Reciprocal Space and k-points. 3.2 Energy Cutoffs. 3.3 Numerical Optimization. 3.4 DFT Total Energies - An Iterative Optimization Problem. 3.5 Geometry Optimization. Chapter 4: DFT Calculations for Surfaces of Solids. 4.1 Why Surfaces Are Important. 4.2 Periodic Boundary Conditions and Slab Models. 4.3 Choosing k-points for Surface Calculations. 4.4 Classification of Surfaces by Miller Indices. 4.5 Surface Relaxation. 4.6 Calculation of Surface Energies. 4.7 Symmetric and Asymmetric Slab Models. 4.8 Surface Reconstruction. 4.9 Adsorbates on Surfaces. 4.10 Effects of Surface Coverage. Chapter 5: DFT Calculations of Vibrational Frequencies. 5.1 Isolated Molecules. 5.2 Vibrations of Collections of Atoms. 5.3 Molecules on Surfaces. 5.4 Zero Point Energies. 5.5 Phonons and Delocalized Modes. Chapter 6: Calculating Rates of Chemical Processes Using Transition State Theory. 6.1 A One-Dimensional Example. 6.2 Multi-dimensional Transition State Theory. 6.3 Finding Transition States. 6.4 Finding the Right Transition State. 6.5 Connecting Individual Rates to Overall Dynamics. 6.6 Quantum Effects and Other Complications. Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. Chapter 8: Electronic Structure and Magnetic Properties. 8.1 Electronic Density of States. 8.2 Local DOS and Atomic Charges. 8.3 Magnetism. Chapter 9: Ab Initio Molecular Dynamics. 9.1 Classical Molecular Dynamics. 9.2 Ab Initio Molecular Dynamics. 9.3 Applications of Ab Initio Molecular Dynamics. Chapter 10: Accuracy and Methods Beyond "Standard" Calculations. 10.1 How Accurate Are DFT Calculations? 10.2 Choosing A Functional. 10.3 Examples of Physical Accuracy. 10.4 DFT+X Methods for Improved Treatment of Electron Correlations. 10.5 Large System Sizes With Linear Scaling Methods and Classical Forcefields. 10.6 Conclusion.