Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation

DOI10.1137/120894385zbMath1273.82004OpenAlexW1969824929MaRDI QIDQ2847714

Hongchao Zhang, Michael Ulbrich, Andre Milzarek, ZaiWen Wen

Publication date: 11 September 2013

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://semanticscholar.org/paper/76d9d8311d2360ddf2a686057ca41b5b61d429e5

zbMATH Keywords

density functional theorytrust-region methodsorthogonality constraintsKohn-Sham total energy minimizationregularized SCF

Mathematics Subject Classification ID

Related Items (12)

Adaptive Quadratically Regularized Newton Method for Riemannian Optimization ⋮ Corrected empirical likelihood for a class of generalized linear measurement error models ⋮ A regularized Newton method for computing ground states of Bose-Einstein condensates ⋮ A Conjugate Gradient Method for Electronic Structure Calculations ⋮ A brief introduction to manifold optimization ⋮ A Riemannian conjugate gradient method for optimization on the Stiefel manifold ⋮ Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints ⋮ Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints ⋮ Global optimization with orthogonality constraints via stochastic diffusion on manifold ⋮ On the Analysis of the Discretized Kohn--Sham Density Functional Theory ⋮ A Proximal Gradient Method for Ensemble Density Functional Theory ⋮ Finding the global optimum of a class of quartic minimization problem

Uses Software

• Matlab
• KSSOLV

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