MedeA培训 ---哈尔滨工业大学 郑宏.

Presentation on theme: "MedeA培训 ---哈尔滨工业大学 郑宏."— Presentation transcript:

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 Mechanical 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 Experimental and Computed Structure and Property Data
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 ab initio QM - VASP Monte Carlo - GIBBS Other Materials Design 5

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

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

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

9 MedeA-Informatic Inorganic Crystal Structure Data (ICSD) Currently 82,676 records NIST Crystal Data (NCD) ,671 inorganic and organic crystalline materials Pauling file, binary edition Currently 67,239 structural entries Pearsons file Currently 150,000 structural data sets for more than ,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！