5.1. eminusΒΆ

eminus - Pythonic electronic structure theory.

Reference: https://arxiv.org/abs/2410.19438

Minimal usage example to do a DFT calculation for helium:

from eminus import Atoms, SCF
atoms = Atoms("He", (0, 0, 0))
SCF(atoms).run()

Functions

demo

Fast demo calculation for helium.