Electronic structure calculations in a uniform magnetic field using periodic supercells

Abstract

We have recently presented a method that allows one to use periodic supercells in ab initio electronic structure calculations in the presence of a finite magnetic field [Phys. Rev. Lett. 92 (2004) 186402]. This method retains the simplicity and efficiency of plane-wave basis sets and Fourier transforms. The original formulation was developed for cubic cell and for the k = (0,0,0) point of the supercell Brillouin zone, and here we extend the formalism to arbitrarily tilted supercells and to the case of non-zero k-points. Implementation details are discussed, together with numerical benchmarks. Finally, first principles calculations of magnetic band structures are presented. 2007 Elsevier Inc. All rights reserved. PACS: 71.15. m; 71.10. w; 71.70.Di

DOI: 10.1016/j.jcp.2007.05.022

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Cite this paper

@article{Lee2007ElectronicSC, title={Electronic structure calculations in a uniform magnetic field using periodic supercells}, author={Eunseok Lee and Wei Cai and Giulia Galli}, journal={J. Comput. Physics}, year={2007}, volume={226}, pages={1310-1331} }