Summary: Density Functional Theory
applied to the solid state...
An introduction to VASP
Jeremie Zaffran
2nd year-MSc. (Nanochemistry)
zaffran.j@gmail.com
Supervisors: Pr. Leeor Kronik, Amir Natan (PhD) & Noa Marom (PhD)
Contents
I- DFT and its functionals
A. On the density functional theory...
B. The exchange-correlation approximation
C. The functionals we used...
II- VASP software
A. Generalities
B. Running calculations with VASP...
C. Overview on the INCAR file parameters
III- Performances and restrictions of few density functionals
A. Presentation of the project
B. The process...
C. Results

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

Collections: Physics