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Original Articles

Efficient iterative diagonalization of separable pseudopotential Hamiltonians

Pages 305-308 | Received 08 Nov 1993, Accepted 06 Feb 1994, Published online: 27 Sep 2006
 

Abstract

Iterative diagonalization techniques as well as Car-Parrinello molecular dynamics simulation using first principles pseudopotentials require the repeated calculation of matrix times vector products. We discuss a technique which reduces the number of operations for the separable part of the Hamiltonian expressed in plane waves from order NN at N el to order N In(N)N el where N is the number of plane waves, Nat the number of atoms, and N el the number of electrons.

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