Skip to content

A mathematical look on density-functional theory and DFTK

Notifications You must be signed in to change notification settings

abhirup86/juliacon_dft_workshop

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

3 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Juliacon DFT workshop

These notebooks provide a brief mathematically-oriented introduction into plane-wave density-functional theory (DFT) and were prepared for the A mathematical look at electronic structure theory workshop at Juliacon 2021.

The main topics of the notebooks are:

  • Algorithms and numerical procedures to solve DFT (in particular SCF methods)
  • Tools to understand and analyse convergence
  • Opportunities to modern software engineering techniques (e.g. tracking floating-point error, automatic differentiation)
  • Presentation of the density-functional toolkit (DFTK)
  • Integration of DFTK within the Julia package ecosystem

For more details and to get started, see the Getting started and Installation notebooks.

Working with these notes online

If you do not want to install Julia, just run these notes on binder, which will allow you to play with the notebooks in your browser. Note that for some of the exercises the computational performance available on binder might not be sufficient.

About

A mathematical look on density-functional theory and DFTK

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Jupyter Notebook 100.0%