Numerical quadrature in the Brillouin zone for periodic Schrodinger operators

DOI10.1007/S00211-019-01096-WMaRDI QIDQ6301759arXivWikidataFDO

Authors É. Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi

Publication date 18 May 2018

Numerical integration (65D30) Stability and convergence of numerical methods for ordinary differential equations (65L20) Applications to the sciences (65Z05)

Abstract: As a consequence of Bloch's theorem, the numerical computation of the fermionic ground state density matrices and energies of periodic Schrodinger operators involves integrals over the Brillouin zone. These integrals are difficult to compute numerically in metals due to discontinuities in the integrand. We perform an error analysis of several widely-used quadrature rules and smearing methods for Brillouin zone integration. We precisely identify the assumptions implicit in these methods and rigorously prove error bounds. Numerical results for two-dimensional periodic systems are also provided. Our results shed light on the properties of these numerical schemes, and provide guidance as to the appropriate choice of numerical parameters.

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