ROBUST LOCALIZED-ORBITAL TRANSFERABILITY USING THE HARRIS FUNCTIONAL

Replacing diagonalization in a density-functional code by an order-N a lgorithm does not automatically produce large efficiency gains, at lea st 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 gl obally different systems. Order-N methods produce potentially transfer able local electronic structure. For practical applications, it is des irable that electronic structure be transferable between subsystems of similar yet somewhat different geometry. We show, in the context of m olecular deformations of a simple hydrocarbon system, that this can be accomplished by combining a transfer prescription with the Harris fun ctional. We show proof of principle and discuss the resulting efficien cy gains.