A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems |
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| Authors: | Yazyev Oleg V Brothers Edward N Kudin Konstantin N Scuseria Gustavo E |
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| Institution: | Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. |
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| 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. |
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