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

The self-consistent field (SCF) iteration has been used ubiquitously for solving the Kohn-Sham (KS) equation or the minimization of the KS total energy functional with respect to orthogonality constraints in electronic structure calculations. Although SCF with heuristics such as charge mixing often works remarkably well on many problems, it is well known that its convergence … Read more