Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory
Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most well-known DFT implementations: FLAPW. Generating the Hamiltonian and overlap matrices and solving …