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Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.239903
Abstract: This paper reported first-principles supercell calculations for the formation enthalpy H of numerous charged defects in several semiconductors and insulators. The individual energy contributions leading to the final result for H , as given in…
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Keywords:
defect calculations;
hybrid functional;
functional defect;
convergence density ... See more keywords
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Published in 2019 at "AIAA Journal"
DOI: 10.2514/1.j057014
Abstract: The convergence to the steady state of an implicit unstructured density-based compressible Navier-Stokes flow solver shows many cases exhibiting stalling or slower convergence in the later part mai...
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Keywords:
acceleration later;
convergence;
density based;
convergence density ... See more keywords