GW-approximation

Reference Python implementation of GW

Dependencies:

• Python 3 (version >= 3.6)
• Psi4 1.2 (please refer to http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2.html for installation instructions)

Brief description of the contents:

• GW_HF.ipynb contains a simple vanilla implementation of analytic GW@HF with a detailed review of theory and some derivations.
• RI-GW.ipynb implements RI approximation as well as SPA
• GW.py is a rather full-featured implementation of the GW class with the following capabilities:
  1. Resolution of identity
  2. Contour deformation
  3. RPA for W
  4. evGW
• Folder tests contains some sample calcuations

Author:

Alexander A. Kunitsa (UIUC)