Density Matrix Methods in Linear Scaling Electronic Structure Theory

摘要: We review some recursive Fermi operator expansion techniques for the calculation of density matrix and its response to perturbations in tight-binding, Hartree-Fock, or functional theory, at zero finite electronic temperatures. Thanks formulation, order increases exponentially with number iterations computational cost scales only linearly system size sufficiently large sparse representations. The methods are illustrated using simple models that suitable small numerical experiments.