Replacing diagonalization in a density-functional code by an order-N algorithm does not automatically produce large efficiency gains, at least for system sizes accessible to the current generation of computers. However, both efficiency and conceptual advantages do arise from the transfer of local electronic structure between locally similar, but globally different systems. Order-N methods produce potentially transferable local electronic structure. For practical applications, it is desirable that electronic structure be transferable between subsystems of similar yet somewhat different geometry. We show, in the context of molecular deformations of a simple hydrocarbon system, that this can be accomplished by combining a transfer prescription with the Harris functional. We show proof of principle and discuss the resulting efficiency gains.
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - 1996
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics