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.
Ardemis Anoush Boghossian, Sayyed Hashem Sajjadi, Yahya Rabbani, Shang-Jung Wu, Vitalijs Zubkovs
Jean-Yves Le Boudec, Seyed Mohammadhossein Tabatabaee