Premium
Density functional theory for systems of very many atoms
Author(s) -
Kohn W.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560407
Subject(s) - density functional theory , scaling , linear scale , atom (system on chip) , density matrix , wannier function , statistical physics , physics , quantum mechanics , atomic physics , mathematics , computer science , geometry , geodesy , quantum , embedded system , geography
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 N at α , where N at 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 N at and may thus allow calculations for systems of 10 3 ‐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.