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Author Hierse, W. ♦ Stechel, E. B.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ HYDROCARBONS ♦ ELECTRONIC STRUCTURE ♦ COMPUTER CALCULATIONS ♦ FUNCTIONALS ♦ DEFORMATION ♦ GEOMETRY ♦ CHARGE DENSITY ♦ DENSITY FUNCTIONAL METHOD ♦ QUANTUM CHEMISTRY
Abstract Replacing diagonalization in a density-functional code by an order-{ital 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-{ital 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. {copyright} {ital 1996 The American Physical Society.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-12-01
Publisher Department Sandia National Laboratory
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 54
Issue Number 23
Organization Sandia National Laboratory


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