Numerical methods for the computation of densities of states of periodic operators
This work provides practical guidance for researchers in computational materials science, but it is incremental as it focuses on comparative analysis of existing methods.
The study compared numerical methods for computing electronic densities of states in periodic systems, establishing clear performance regimes for each method across various systems and accuracy requirements.
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.