A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems
A finite-temp. linear tetrahedron method for electronic structure calcns. of periodic systems is developed. When compared to widely used simple temp. broadening, the no. of k points necessary for accurate integration at finite temps. is reduced. The utility of the method is demonstrated with benchmark calcns. on 1D, 2D, and 3D systems.
Record created on 2006-10-11, modified on 2016-10-12