- Published 2007 in J. Comput. Physics

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

@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}
}