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 A. Correa

    Department of Mechanical Engineering, Stanford University

  • Eunseok Lee

    Department of Mechanical Engineering, Stanford University

  • Wei Cai

    Mechanical Engineering Department, Stanford University, Department of Mechanical Engineering, Stanford University

  • Giulia Galli

    UC Davis, University of California Davis, Department of Chemistry, University of California, Davis, UC Davis, Chemistry Department, Davis CA, University of California, Davis