Abstract
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.
- Received 16 March 2001
DOI:https://doi.org/10.1103/PhysRevLett.87.163001
©2001 American Physical Society