Conjugate Gradients Energy Functional Cray T3e SGI Power Challenge

Conjugate-Gradient Based Electronic Structure Calculations on the Cray T3E and SGI PowerChallenge

We present a convergence analysis for the conjugate-gradient minimization of a Kohn-Sham energy functional, using a functional with implicit orthonormality constraints.

Bernd Pfrommer

• Mar 20, 1997 • 1 min read

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Conjugate Gradients Energy Functional Cray T3e SGI Power Challenge

Conjugate-Gradient Based Electronic Structure Calculations on the Cray T3E and SGI PowerChallenge