PyDFT: pure-python density functional theory

PyDFT is a pure-Python package for performing localized-orbital DFT calculations using Gaussian Type Orbitals.

PyDFT serves as an educational tool that illustrates the inner workings of a density-functional theory calculation. Currently, PyDFT supports LDA and PBE exchange-correlation functionals. While it is not intended to replace mature open-source or commercial electronic-structure packages, care has been taken to achieve reasonable performance within the constraints of a Python implementation. In addition, a strong emphasis has been placed on code clarity and comprehensive documentation, providing detailed insight into a fully working DFT code.

Tip

More information on the inner workings of PyDFT can be obtained from the textbook “Elements of Electronic Structure Theory” (specifically chapter 4), which is freely available via this website.

PyDFT has been developed at the Eindhoven University of Technology, Netherlands. PyDFT and its development are hosted on GitHub. Bugs and feature requests are ideally submitted via the GitHub issue tracker.

Contents:

• Installation
• Background
  • Overview of the PyDFT workflow
  • From molecule to basis set
  • Molecular decomposition and numerical grid
  • The Kohn-Sham self-consistent field loop
  • Hartree potential
  • Exchange-correlation functions
  • What you can inspect
• Building molecules
  • Molecule class
  • MoleculeBuilder class
• Electronic Structure Calculations
  • Result dictionary
  • Energy decomposition
  • Self-consistent field matrices
  • Showing the electronic steps
  • Different exchange-correlation functionals
  • Tuning the numerical accuracy
• Orbital Visualization
  • Coefficient matrix
  • Contour plots
  • Isosurfaces
• Becke grid analysis
  • Atomic fuzzy cells
  • Grid points
• Hartree potential analysis
  • Projection onto spherical harmonics
  • Radial Poisson solve
  • Coulomb matrix assembly
• Scalar field analysis
  • Electron density and its gradient
  • Exchange potential
  • Correlation potential
• API reference
  • Public package interface
  • SCF driver
  • Numerical grids
  • Spherical harmonics
  • Exchange-correlation functionals
  • Internal numerical helpers
• Benchmarks
  • Execution times
  • Energy
• References
• Community guidelines

Indices and tables

• Index

• Search Page