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: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1998
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| Summary: | 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 (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 © 1998 The American Physical Society. |
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