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.


Published in:
J. Chem. Phys., 121, 6, 2466
Year:
2004
Laboratories:




 Record created 2006-10-11, last modified 2018-12-03


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