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Adaptive smearing for Brillouin zone integration
Author(s) -
Björkman Torbjörn,
Grånäs Oscar
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22476
Subject(s) - brillouin zone , spurious relationship , gaussian , tetrahedron , context (archaeology) , convergence (economics) , resolution (logic) , simple (philosophy) , energy (signal processing) , quantum , statistical physics , computational physics , physics , algorithm , computer science , quantum mechanics , mathematics , geometry , paleontology , philosophy , epistemology , machine learning , artificial intelligence , economics , biology , economic growth
We suggest a simple scheme for automatically determining the width parameter of smearing methods of the Brillouin zone integration in electronic structure calculation. The scheme retains one free parameter that at any time can be eliminated by choosing a denser k ‐space mesh until the desired accuracy is obtained. The tests are carried out in the context of Methfessel‐Paxton smearing. This adaptive Gaussian smearing (AGS) is easily implemented, variational with respect to partial occupancies and free from spurious occupancies that are negative or larger than one. Its convergence properties are similar to those obtained with the modified tetrahedron method for energy resolution of ≥0.1 meV. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011