Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

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

doi:10.1021/acs.jctc.7b01049

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1247-1253
Number of pages	7
Journal	Journal of Chemical Theory and Computation
Volume	14
Issue number	3
DOIs	https://doi.org/10.1021/acs.jctc.7b01049
State	Published - 13 Mar 2018
Externally published	Yes

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.7b01049

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title = "Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory",

abstract = "Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: Exc[ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: Exc[ρ, ∇ × m]. The exchange-correlation magnetic field, Bxc, 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.",

author = "S. Sharma and Gross, {E. K.U.} and A. Sanna and Dewhurst, {J. K.}",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

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doi = "10.1021/acs.jctc.7b01049",

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AU - Sharma, S.

AU - Gross, E. K.U.

AU - Sanna, A.

AU - Dewhurst, J. K.

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N2 - Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: Exc[ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: Exc[ρ, ∇ × m]. The exchange-correlation magnetic field, Bxc, 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.

AB - Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: Exc[ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: Exc[ρ, ∇ × m]. The exchange-correlation magnetic field, Bxc, 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.

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M3 - مقالة

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

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ER -

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

Abstract

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