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physics.comp-ph2020★ 2 cited
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek +10
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scien…
cond-mat.mtrl-sci2020
Robust mixing in self-consistent linearized augmented planewave calculations
Jongmin Kim, Andris Gulans, Claudia Draxl
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspa…