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MedeA 培训 --- 哈尔滨工业大学

MedeA 培训 --- 哈尔滨工业大学. 郑宏. 内容. MedeA 概述 架构 - 软件构成和理论架构 模块介绍. Informatic 建模 MedeA-Vasp 结果分析 Automated Convergence. MedeA 概述. MedeA 软件在新材料开发中的位置. MedeA 概述. Structural properties Crystal cell parameters and atom positions Density Defects Structure of surfaces, overlayers, interfaces

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MedeA 培训 --- 哈尔滨工业大学

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  1. MedeA培训 ---哈尔滨工业大学 郑宏

  2. 内容 • MedeA概述 • 架构-软件构成和理论架构 • 模块介绍 • Informatic • 建模 • MedeA-Vasp • 结果分析 • Automated Convergence

  3. MedeA概述 MedeA软件在新材料开发中的位置

  4. MedeA概述 Structural properties • Crystal cell parameters and atom positions • Density • Defects • Structure of surfaces, overlayers, interfaces Mechanical properties • Elastic constants and moduli • Ductility • Interfacial strength • Fracture Electronic, Optical, and Magnetic properties • Electric and semiconducting properties • Optical properties • Dielectric response • X-ray, photoemission, IR-, Raman, UV-vis • Work function Thermodynamic properties • E, H, S, G, Cp, Cv • Solubility • p-T and T-x phase diagrams • Fluid phase properties • Phase equilibria, • Joule Thomson coefficients Transport properties • Diffusivity • Permeability • Electrical conductivity Chemical and other properties • Adsorption energies • Adsorption isothermes • Reactivity of surfaces • Catalytic properties

  5. MedeA Integrated computational environment M O D E L I N G & A N A L Y S I S Job Server Experimental and Computed Structure and Property Data D A T A B A S E S ICSD NIST Crystal Data Pauling Pearson Computed Task Servers Mechanical Thermal Chemical Electronic Optic Magnetic C O M P U T A T I O N O F P R O P E R T I E S Monte Carlo - GIBBS ab initio QM - VASP Other

  6. MedeA GUI Job Server/File server Task Servers 串行/并行 MedeA架构

  7. Finite Element Atomistic Force-field First-principles Semi-empirical Gibbs Ensemble Monte Carlo Density Functional Theory (DFT) Hartree-Fock MedeA架构

  8. Geometry optimization Adsorption geometry/energy, elastic, phonons, chemical, … Construct model system Find ground state/ equilibrium Compute properties Pressure, density, phase equilibrium, Adsorption isotherms,… NANB Monte Carlo moves NC Phase 1 Phase 2 MedeA架构

  9. MedeA-Informatic • Inorganic Crystal Structure Data (ICSD)Currently 82,676 records • NIST Crystal Data (NCD)237,671 inorganic and organic crystalline materials • Pauling file, binary editionCurrently 67,239 structural entries • Pearsons fileCurrently 150,000 structural data sets for more than 95,000 different phases • Computed

  10. MedeA-Informatic

  11. MedeA-Informatic

  12. MedeA-Informatic

  13. MedeA-Informatic

  14. MedeA-Informatic

  15. 建模

  16. 建模-修改

  17. 建模-Supercell

  18. 建模-Surface

  19. 建模-Empty Space Finder

  20. 建模-Substitutional Search

  21. 建模-Molecular Builder

  22. 建模-Molecular Builder

  23. MedeA-Vasp

  24. MedeA-Vasp 文件格式：cif、car、xyz、mol和sci

  25. MedeA-Vasp 结构优化

  26. MedeA-Vasp 分子动力学

  27. MedeA-Vasp 性质计算

  28. MedeA-Vasp 其它设置

  29. MedeA-Vasp 其它设置

  30. MedeA-Vasp 其它设置

  31. MedeA-Vasp SCF设置

  32. MedeA-Vasp 能带计算

  33. MedeA-Vasp DOS设置

  34. MedeA-Vasp Advanced设置

  35. MedeA-Vasp Advanced设置

  36. MedeA-Vasp Advanced设置-初始波函数 Advanced设置-初始电荷密度

  37. MedeA-Vasp Advanced设置-强关联体系计算

  38. 分析结果 几何结构分析

  39. 分析结果 几何结构分析

  40. 分析结果 能带分析

  41. 分析结果 态密度分析

  42. 分析结果 差分电荷分析

  43. 分析结果 磁密度分析

  44. 分析结果 价电荷分析

  45. 分析结果 局域电荷分析

  46. 分析结果 费米分析

  47. Autoconvergence

  48. Autoconvergence

  49. Enjoy using MedeA！

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