Abstract
Two methods are suggested for performing ground-state electronic-structure calculations within the independent-electron approximation. Both methods involve the purification of a specified initial density matrix, which can be done either canonically (at a fixed electron count or grand canonically (at a fixed chemical potential μ). Linear system-size scaling is achieved either way, as we illustrate in example tight-binding calculations on carbon nanotubes.
- Received 1 May 1998
DOI:https://doi.org/10.1103/PhysRevB.58.12704
©1998 American Physical Society