describes a method for the direct minimization of the expansion coefficients of the Kohn-Sham orbitals in a density functional theory scheme with simultaneous and consistent updates of occupation numbers and subspace rotations.
This extension to previous approaches allowed the authors to perform fast direct-minimization-DFT calculations for metallic systems (the convergence of which depends sensitively on changes in the Kohn-Sham Fermi surface during the iterations).
Since the KS orbitals have to be orthonormalized, the asymptotic complexity, however, is O(N3), i.e. the same as for self-consistent, iterative diagonalization of the KS Hamiltonian or any other KS orbital-based approach.
Thoughts after the March for Science
12 hours ago