DFTpy: Density Functional Theory with Python

DFTpy is an orbital-free Density Functional Theory code based on a plane-wave expansion of the electron density entirely coded in Python. DFTpy makes it easy to develop nonstandard workflows and new electronic structure methods.

DFTpy is developed and maintained by the Quantum MultiScale collaboration.

• Contact
  • DFTpy Developers
  • On-line
  • GitHub
  • References
• Installation
  • Requirements
  • Installation with pip
  • Installation from source
• Introduction to DFT
  • Density Functional Theory (DFT)
  • Kohn-Sham System
  • Orbital-Free DFT
  • Solvers for OF-DFT and KS-DFT
  • Time-Dependent Density-Functional Theory (TDDFT)
  • Linear response theory
  • Short note on the implementation
  • References
• Local Pseudopotentials
  • Some background
  • Download LPPs
• Tutorials
  • Input file mode of DFTpy
  • OFDFT
  • Local Pseudopotentials
  • TDDFT
  • Do it on a Jupyter Notebook!
• Stable releases
  • Version 2.1.3 (upcoming)
  • Version 2.1.2
  • Version 2.0
• Frequently Asked Questions
  • How do I request new implementations in DFTpy?
  • How do I find out more about DFTpy?