Lee, Shun Hang = 密度泛函理論計算的壓力修正 / 李信恆. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2008. / Includes bibliographical references (p. 67-69). / Abstracts in English and Chinese. / Lee, Shun Hang = Mi du fan han li lun ji suan de ya li xiu zheng / Li Xinheng. / Chapter 1 --- Introduction --- p.1 / Chapter 2 --- Theoretical backgrounds --- p.4 / Chapter 2.1 --- Density Functional Theory --- p.4 / Chapter 2.2 --- Pseudopotential approximation --- p.6 / Chapter 2.3 --- Car-Parrinello Molecular Dynamics --- p.8 / Chapter 3 --- Simulation details --- p.10 / Chapter 3.1 --- Simulation overview --- p.10 / Chapter 3.2 --- Electronic minimization --- p.11 / Chapter 3.2.1 --- The need and setting of electronic minimization --- p.11 / Chapter 3.2.2 --- Results and convergence of electronic minimization --- p.13 / Chapter 3.3 --- Atomic minimization --- p.13 / Chapter 3.4 --- CPMD runs and parameter settings --- p.14 / Chapter 3.4.1 --- The NVE ensemble --- p.14 / Chapter 3.4.2 --- The NVT ensemble --- p.14 / Chapter 3.5 --- Taking the average --- p.20 / Chapter 3.6 --- Check for valid stress tensors and pressure --- p.22 / Chapter 3.7 --- Check for the structure --- p.24 / Chapter 3.7.1 --- The need for structure checks --- p.24 / Chapter 3.7.2 --- Methods to check the structures --- p.24 / Chapter 4 --- Pressure Correction --- p.30 / Chapter 4.1 --- Theoretical Basis for the Correction --- p.30 / Chapter 4.2 --- CPMD Calculation Results --- p.32 / Chapter 4.2.1 --- E(V) at different T --- p.34 / Chapter 4.2.2 --- Results of stress tensor checks --- p.35 / Chapter 4.2.3 --- The EOS's found in this study --- p.38 / Chapter 4.2.4 --- Comparisons with others´ة work --- p.39 / Chapter 4.2.5 --- Difference between LDA and GGA results --- p.42 / Chapter 5 --- Magnesium Silicate (MgSiO3) --- p.45 / Chapter 5.1 --- Simulations for MgSiO3 perovskite --- p.47 / Chapter 5.1.1 --- Simulation parameters and various check --- p.47 / Chapter 5.1.2 --- Results for MgSiO3 perovskite --- p.50 / Chapter 5.2 --- Simulations for MgSiO3 post-perovskite --- p.53 / Chapter 5.2.1 --- Simulation parameters and various check --- p.53 / Chapter 5.2.2 --- Results of MgSiO3 post-perovskite --- p.55 / Chapter 6 --- Discussions --- p.58 / Chapter 6.1 --- Other thermodynamic quantities --- p.58 / Chapter 6.2 --- Asymptotic behaviour of ΔP(V) --- p.59 / Chapter 6.3 --- Applications to the exact XC functional --- p.60 / Chapter 7 --- Conclusion --- p.61 / Chapter 8 --- Appendix --- p.62 / Chapter 8.1 --- Efficient method to perform electronic minimization --- p.62 / Chapter 8.2 --- Efficient method to perform atomic minimization --- p.63 / Chapter 8.3 --- Other related settings --- p.64 / Chapter 8.4 --- Typical input files for CPMD calculations using Quantum-Espresso --- p.65 / Bibliography --- p.67
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_326467 |
| Date | January 2008 |
| Contributors | Lee, Shun Hang., Chinese University of Hong Kong Graduate School. Division of Physics. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, viii, 69 p. : ill. ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
Page generated in 0.0017 seconds