GW

Python-based implementation of the GW methods implemented in NWChem (see https://arxiv.org/abs/2107.10423). Originally based on Alex Kunitsa's GW-approximation notebook.

Dependencies

• Python 3
• Numpy
• SciPy
• Psi4

Contents

• cdgw.py contains the Contour-Deformation GW approach
• sdgw.py contains the Spectral-Decomposition GW approach

Tests

The outputs in the test directory were obtained with

cdgw.py n2.xyz --noqpa -1 --nvqpa 10 --ieta 0.01 --evgw --xcfun pbe

and

sdgw.py n2.xyz --noqpa -1 --nvqpa 10 --ieta 0.01 --evgw --xcfun pbe