(實體)MedeA VASP 基礎課程

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上課大綱

VASP為知名的第一原理計算軟體,可對但不限於金屬、半導體、特殊分子等進行結構預測、電子結構計算、磁學、光學、熱力學及機械性質各方面的模擬計算。MedeA-VASP為整合多項功能所集成的使用環境,介面清晰易懂,功能操作簡便,可極大化縮短建模時間外,並提供多項資料後處理模組幫助分析,可廣泛應用於各種問題。        

 
上課大綱
▪ Overview of MedeA (30 min)
▪ Introduction to The Methodology of VASP
  1. Brief Introduction of DFT(1 slide)
  2. Pseudopotential(1 slide)
  3. Exc: LDA and GGA(1 slide)
  4. K-space/Reciprocal Space (1 slide)
▪ Modeling(glance of builders)
  1. Molecule
  2. Import crystal structure from file/informatica
  3. Supercell
  4. Surface
  5. Interface
  6. Doping(atoms or vacancies)
……
▪ MedeA Environment/analysis packages 
 
1.Single  Molecule(ex: CO2) - non periodic
  Ion relaxation => compare the bond length with empirical value(116.3pm) 
  LDA vs GGA
2. Semiconductors(ex: Silicon) – import the sturcture; surface builder; DOS; bands; gap value
  Import the Structure from Disk.
  Full relaxation and comparing the theoretical lattice constant with empirical one.
  DOS/BANDS; Band Gap Value(from job.out)
  Correction of the Band Gap(optional)
  Create surfaces
3. Metals(ex: Fe or Cu)
  BCC vs. FCC. The ground state of Cu
  interface builder
4. Charge Density(ex: Cu & Fe & NiO)
  Fe/Cu: magnetic density
  NiO: difference Charge Density
5. Phonon(ex: Silicon)
6. Mechanical Properties(ex: TaN)
  Import the structure from Informatica
  Setting for MT
  Retrieve all moduli. examine the force-constant matrix and  check its eigenvalues are positive or not.
 

 

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(實體)MedeA VASP 基礎課程

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