Source-free exchange-correlation magnetic fields in density functional theory

Sharma, S.; Gross, E. K. U.; Sanna, A.; Dewhurst, J. K.

doi:10.1021/acs.jctc.7b01049

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Source-free exchange-correlation magnetic fields in density functional theory

MPS-Authors

Sharma, S.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Gross, E. K. U.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Sanna, A.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Dewhurst, J. K.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1021/acs.jctc.7b01049
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Citation

Sharma, S., Gross, E. K. U., Sanna, A., & Dewhurst, J. K. (2018). Source-free exchange-correlation magnetic fields in density functional theory. Journal of Chemical Theory and Computation, 14(3), 1247-1253. doi:10.1021/acs.jctc.7b01049.

Cite as: https://hdl.handle.net/21.11116/0000-0008-9999-F

Abstract

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E_xc[ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E_xc[ρ,∇ × m]. The exchange-correlation magnetic field, B_xc, then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn–Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.