| 查看: 9822 | 回复: 169 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[资源]
DFT入门书 Density functional Theory by DAVID S. SHOLL&JANICE A. STECKEL
|
||
|
Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrödinger 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. |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Density_Functional_Theory.zip
2016-03-18 08:23:24, 9.27 M
» 本帖已获得的红花（最新10朵）
snn1987310» 猜你喜欢
274求调剂
已经有14人回复
-
北京林业大学硕导招生广告
已经有3人回复
-
309求调剂
已经有5人回复
-
292求调剂
已经有8人回复
-
求调剂
已经有4人回复
-
一志愿 西北大学 总分282 英语一62 求调剂
已经有3人回复
-
调剂310
已经有4人回复
-
北科281学硕材料求调剂
已经有16人回复
-
一志愿上海交大生物与医药专硕324分，求调剂
已经有6人回复
-
一志愿哈工大，085400，320，求调剂
已经有4人回复
163楼2021-01-21 21:40:01
|
本帖内容被屏蔽 |
11楼2016-03-18 23:08:28
简单回复
2016-03-18 14:10
回复
五星好评 顶一下，感谢分享！
2016-03-18 15:33
回复
五星好评 顶一下，感谢分享！
青青子衿19864楼
2016-03-18 15:42
回复
顶一下，感谢分享！ 发自小木虫Android客户端
漫天飘雪5楼
2016-03-18 16:10
回复
五星好评 顶一下，感谢分享！
zym10036楼
2016-03-18 16:23
回复
五星好评 顶一下，感谢分享！
zym10037楼
2016-03-18 16:34
回复
顶一下，感谢分享！
zym10038楼
2016-03-18 16:39
回复
顶一下，感谢分享！
2016-03-18 17:15
回复
五星好评 顶一下，感谢分享！
开水白菜210楼
2016-03-18 21:25
回复
五星好评 顶一下，感谢分享！
c2002z12楼
2016-03-19 06:36
回复
五星好评 顶一下，感谢分享！
jtkdpangzi13楼
2016-03-19 07:08
回复
五星好评 顶一下，感谢分享！
jtkdpangzi14楼
2016-03-19 07:14
回复
顶一下，感谢分享！
