Numerical methods for the computation of densities of states of periodic operators

Abstract: We present a comparative study of numerical methods for computingelectronic densities of states (DOS) in periodic systems. We provide a detailed analysis of the domain of validity of the Brillouincomplex deformation (BCD), a recently-proposed method promising exponential convergence without need for smearing. We compare on a range of systems the BCD with several methods, including the standard smearing and linear tetrahedron methods, as well as an adaptive integration method. Our results establish clear performance regimes for each method, offering practical guidance for DOS computations across a range of systems and accuracy requirements.