화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.6, 2466-2470, 2004
A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems
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. (C) 2004 American Institute of Physics.