Canonical purification of the density matrix in electronic-structure theory
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 Ne) or grand canonically...
Main Authors: | , |
---|---|
Format: | Journal article |
Language: | English |
Published: |
1998
|