ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The standard Kohn-Sham formulation of density functional theory (DFT) is limited, for practical reasons, to systems of less than about 50-100 atoms. The computational effort scales as Natα, where Nat is the number of atoms and 2 〈 α 〉 3. (By comparison, conventional configuration interaction methods are limited to 5-10 atom systems.) This article deals with the prospect of practical methods that scale linearly in Nat and may thus allow calculations for systems of 103-104 atoms. The physical reason (“near-sightedness”) for linear scaling is presented. Implementations of linear scaling DFT by the use of generalized Wannier functions or the one-particle density matrix are discussed. © 1995 John Wiley & Sons, Inc.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560407
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