A new type of pseudopotentials: effective atomic pseudopotentials
ORAL
Abstract
We derive a new type of pseudopotentials from conventional norm-conserving pseudopotentials for the treatment of a large number of atoms. The pseudopotentials are not aimed at the calculation of the total enegy, but of band edge states relevant for optical processes. We describe the pseudopotential construction and benchmark its quality and transferability by comparison to standard DFT calculations.
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Authors
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Jairo Ricardo Cardenas
Max Planck Institute for Solid State Research
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Roby Cherian
Max Planck Institute for Solid State Research
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Gabriel Bester
Max Planck Institute for Solid State Research, Max-Planck-Institut f\"ur Festk\"orperforschung