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A possibility to combine the meta-GGA exchange functional suggested by Tran and Blaha with the LDA pseudopotentials was investigated and a simple extension allowing for the direct reduction of the band gap error was suggested. A set of 19 semiconducting materials was used for testing. The mean absolute value of the relative band gap error was found to be 2.5 times larger than in the case when meta-GGA...
An atomistic quantum transport simulator based on density functional theory is presented in this paper. It employs CP2K for the construction of the Hamiltonian and overlap matrices. The electron density and current in the conduction band is computed by solving a wave function equation using a sparse linear solver. To determine the open boundary conditions, a highly efficient extension of the parallel...
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