The development of a finite-temperature linear tetrahedron method for electronic structure calculations of periodic systems was discussed. On comparing with the simple temperature broadening, the number of k points necessary for accurate integration at finite temperatures were reduced. The utility of the method was demonstrated with benchmark calculations on 1 dimensional, 2 dimensional , and 3 dimensional systems. The method was found to be suitable for accurate calculations at finite temperatures.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry