1211.4261 (Brendan Gavin et al.)

Non-linear eigensolver-based alternative to traditional SCF methods    [PDF]

Brendan Gavin, Eric Polizzi

The self-consistent procedure in electronic structure calculations is revisited using a new highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a generalization of the FEAST eigenvalue algorithm to account for the non-linearity of the Hamiltonian with the occupied eigenvectors. Using a series of numerical examples, it will be shown that our approach can outperform the traditional SCF mixing-scheme techniques by providing a high converge rate, convergence to the correct solution regardless of the choice of the initial guess, and a significant reduction of the eigenvalue solve time in simulations.

View original: http://arxiv.org/abs/1211.4261