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Low Complexity Algorithms for Electronic Structure Calculations

✍ Scribed by S. Goedecker

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
382 KB
Volume
118
Category
Article
ISSN
0021-9991

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✦ Synopsis

Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals. For large systems this approach is potentially faster since it offers (O(N)) scaling with respect to the number of atoms in the system. We derive a class of algorithms based on projection to calculate either the localized orbitals or the density matrix. (0) 1995 Academic Press, Inc.

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