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Diagonalization free implementation of Kohn-Sham equations with localized basis sets

✍ Scribed by Volker Termath

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
134 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

A new strategy to solve the Kohn᎐Sham equations of density functional theory is presented which avoids diagonalization within a finite basis-set expansion. The implementation is based on an expansion of orbitals in terms of Gaussian functions and it is shown that the algorithm is competitive with more conventional approaches. The new approach is based on conjugated gradients optimization augmented by an approximate second-order update together with convergence acceleration. Computational advantages of the new algorithm are discussed under the special aspect of parallel computing.

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