A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems Academic Article uri icon

abstract

  • A finite-temperature linear tetrahedron method for electronic structure calculations of periodic systems is developed. When compared to widely used simple temperature broadening, the number of k points necessary for accurate integration at finite temperatures is reduced. The utility of the method is demonstrated with benchmark calculations on 1D, 2D, and 3D systems.

author list (cited authors)

  • Yazyev, O. V., Brothers, E. N., Kudin, K. N., & Scuseria, G. E.

publication date

  • January 1, 2004 11:11 AM