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Lagrange‐function approach to real‐space order‐ N electronic‐structure calculations
Author(s) -
Varga Kálmán,
Pantelides S. T.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541415
Subject(s) - orthonormal basis , dimension (graph theory) , basis function , basis (linear algebra) , monotonic function , space (punctuation) , convergence (economics) , set (abstract data type) , lagrange multiplier , mathematics , scaling , electronic structure , order (exchange) , function (biology) , function space , computer science , mathematical optimization , mathematical analysis , pure mathematics , physics , geometry , quantum mechanics , finance , evolutionary biology , economics , biology , programming language , economic growth , operating system
The Lagrange functions are a family of analytical , complete , and orthonormal basis sets that are suitable for efficient, accurate, real‐space, order‐ N electronic‐structure calculations. Convergence is controlled by a single monotonic parameter, the dimension of the basis set, and computational complexity is lower than that of conventional approaches. In this paper we review their construction and applications in linear‐scaling electronic‐structure calculations. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)