Mede A培训 —哈尔滨 业大学 郑宏 内容 ØMede

Mede. A培训 ---哈尔滨 业大学 郑宏

内容 ØMede. A概述 Ø架构-软件构成和理论架构 Ø模块介绍 ü Informatic ü 建模 ü Mede. A-Vasp ü 结果分析 ü Automated Convergence

Mede. A概述 Mede. A软件在新材料开发中的位置

Mede. A概述 Structural properties • • Crystal cell parameters and atom positions Density Defects Structure of surfaces, overlayers, interfaces Mechanical properties Thermodynamic 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 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

Mede. A Integrated computational environment MODELING & ANALYSIS Job Server Experimental and Computed Structure and Property Data DATABASES ICSD NIST Crystal Data Pauling Pearson Computed Optic Magnetic Task Servers Mechanical Thermal Chemical Electronic COMPUTATION OF PROPERTIES ab initio QM - VASP Monte Carlo - GIBBS Other

Mede. A架构 Mede. A GUI Job Server/File server Task Servers 串行/并行

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

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

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

Mede. A-Informatic

Mede. A-Informatic

Mede. A-Informatic

Mede. A-Informatic

Mede. A-Informatic

建模

建模-修改

建模-Supercell

建模-Surface

建模-Empty Space Finder

建模-Substitutional Search

建模-Molecular Builder

建模-Molecular Builder

Mede. A-Vasp

Mede. A-Vasp 文件格式：cif、car、xyz、mol和sci

Mede. A-Vasp 结构优化

Mede. A-Vasp 分子动力学

Mede. A-Vasp 性质计算

Mede. A-Vasp 其它设置

Mede. A-Vasp 其它设置

Mede. A-Vasp 其它设置

Mede. A-Vasp SCF设置

Mede. A-Vasp 能带计算

Mede. A-Vasp DOS设置

Mede. A-Vasp Advanced设置

Mede. A-Vasp Advanced设置

Mede. A-Vasp Advanced设置-初始波函数 Advanced设置-初始电荷密度

Mede. A-Vasp Advanced设置-强关联体系计算

分析结果 几何结构分析

分析结果 几何结构分析

分析结果 能带分析

分析结果 态密度分析

分析结果 差分电荷分析

分析结果 磁密度分析

分析结果 价电荷分析

分析结果 局域电荷分析

分析结果 费米分析

Autoconvergence

Autoconvergence

Enjoy using Mede. A！