Ab-initio electronic structure calculations of periodic systems in the presence of arbitrary magnetic fields

ORAL

Abstract

Ab initio electronic structure calculations in the presence of magnetic fields have been mainly performed for isolated systems, or, in the case of periodic systems, by adopting perturbative approaches. Building on a recent formulation of electronic structure calculations in the presence of magnetic fields [1,2], we will discuss calculations for periodic systems under arbitrary conditions, which include arbitrary (finite) magnetic field, arbitrary periodic cell shapes, and magnetic field spatial variations. Preliminary results based on a planewave numerical approach and local approximations to Density Functional Theory will be presented.[1] W.Cai, G.Galli, Phys. Rev. Lett. 92, 186402 (2004).[2] E. Lee, W. Cai, G. Galli, J. Comput. Phys. 226, 1310 (2007)

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Authors

  • Alfredo Correa

    LLNL

  • Giulia Galli

    Dept. of Chemistry and Dept. of Physics, UC Davis, Department of Chemistry and Department of Physics, University of California Davis, Dept of Chemistry \& Dept Physics, UC Davis, Department of Chemistry and Department of Physics, UC Davis, USA, Department of Chemistry and Department of Physics, University of California, Davis, UC Davis, Department of Chemistry, University of California, Davis, USA, University of California, Davis, Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616, Department of Chemistry and Department of Physics, University of California, Davis, CA 95616, Chemistry Department and Physics Department UC Davis, Davis CA

  • Wei Cai

    Mechanical Engineering, Stanford University, Stanford University