Welcome to PyNAO’s documentation

PyNAO the Python Numerical Atomic Orbitals.

PyNAO is designed to perform efficient many-body perturbation theory methods with numerical atomic orbitals. PyNAO aims to be easy to use. Actual implemented methods are

• TDDFT (light and electronic perturbation, i.e., EELS)

• G0W0

• BSE

PyNAO must load ground state properties from previous DFT calculations. Supported DFT codes are

• PySCF

• Siesta

See the DFT page for more details on required inputs. The installation page gives the instructions for intalling the program, while the example page is probably the best to get easily started once the package is installed.

Try out PyNAO on myBinder

Known issues

See list of issues in the Gitlab repository

History

PyNAO was originally developed as a branch of the PySCF package under the name PySCF-NAO, and before this, it was a Fortran code called MBPT_LCAO.

Contents:

• Installation
  • Requirements
  • PyNAO Installation
• Runing DFT calculations
  • Runing PySCF calculations
  • Runing Siesta calculations
• Runing TDDFT calculations
  • Theory
  • System initialization
  • Calculate Polarizability
  • Calculate EELS spectra
  • Calculate Spatial distribution of density change and induced electric field
• GW Approximation and its implementation in PyNAO
  • Theory - Formalism
  • Examples
• Runing BSE calculations
• Optimizations
  • Iterative solver threshold
  • Kernel sparsity
• Examples
  • TDDFT
• References
  • PyNAO and method papers
  • PySCF papers
  • Thesis
  • Literature
• pynao
  • pynao package
• Contact
  • Mail
  • GitLab

Indices and tables

• Index

• Module Index

• Search Page