Gradient flow model of Kohn-Sham DFT discretized by midpoint scheme yields orthogonality-preserving iteration convergent to local energy minimizers.
Le Bris, Computational chemistry from the perspective of numerical analysis, Acta Numer- ica, 14 (2005), pp
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Gradient Flow Based Discretized Kohn-Sham Density Functional Theory
Gradient flow model of Kohn-Sham DFT discretized by midpoint scheme yields orthogonality-preserving iteration convergent to local energy minimizers.