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Start Over You searched for: Topic density functional theory Remove constraint Topic: density functional theory Topic electronic structure Remove constraint Topic: electronic structure Publication Year Range Last 10 years Remove constraint Publication Year Range: Last 10 years Journal journal of computational physics Remove constraint Journal: journal of computational physics Publisher academic press inc. Remove constraint Publisher: academic press inc.
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1. An unconditionally energy-stable and orthonormality-preserving iterative scheme for the Kohn-Sham gradient flow based model.

2. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations.

3. A parallel orbital-updating based optimization method for electronic structure calculations.