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PHYS 6810G - Computational Energy Materials and Simulations
  
Course last offered 
 :   
N/A
Instructor(s)
 :
PAN Ding
No. of credits
 :
3


Teaching Pattern
  • Duration of course: about 14 weeks
  • Lecture hour(s) / tutorial hour(s) / laboratory hour(s) per week: 3 / 0 / 0

 

Content
This course introduces atomistic computational methods to model, understand, and predict the properties and behavior of real materials, including solids, liquids, and nanostructures. Their application to sustainable energy will be discussed. Specific topics include:
  • density-functional theory (DFT), Kohn-Sham equations, local and semi-local density approximations
  • hybrid functionals, basis sets, pseudopotentials; Hartree-Fock method
  •  ab initio molecular dynamics with interatomic interactions derived on the fly from DFT, Car-Parrinello molecular dynamics
  • Monte-Carlo sampling
  • computational spectroscopy from first principles, IR and Raman
 
 The students will learn how to use free open-source packages to do materials simulations on a Linux computer cluster. The students should have basic knowledge of quantum mechanics.
 
DEPARTMENT OF PHYSICS