Adaptive regularized self-consistent field iteration with exact Hessian for electronic structure calculation
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density functional theoryKohn-Sham total energy minimizationorthogonality constraintsregularized SCFtrust-region methods
Eigenvalues, singular values, and eigenvectors (15A18) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical optimization and variational techniques (65K10) Statistical mechanics of solids (82D20) Nonconvex programming, global optimization (90C26) Nonlinear programming (90C30)
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