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Adiabatic connection in spin-current density functional theory

Abstract : The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-dependent relativistic effects, such as spin-orbit coupling. The SCDFT is formulated in terms of the particle-number density n, the Cartesian components of the magnetization mx, my, and mz, the orbital-current density j, and the three spin-current densities Jx, Jy, and Jz, where each of these density variables depends on specific blocks of the density matrix. Exchange-correlation (xc) functionals within the SCDFT should therefore depend on all of these eight fundamental density variables: Fxc[n,mx,my,mz,j,Jx,Jy,Jz], which makes their parametrization a formidable task. Here, we formulate the adiabatic connection of the SCDFT for a treatment of exact Fock exchange in the theory. We show how the inclusion of a fraction of Fock exchange in standard functionals of the (spin) DFT (either in their collinear or noncollinear versions: Fxc[n], Fxc[n,mz] and Fxc[n,mx,my,mz]) allows for the two-electron potential to depend on all those blocks of the density matrix that correspond to the eight density variables of the SCDFT, in a sensible and yet practical way. In particular, in the local-density and generalized-gradient approximations of the SCDFT, the treatment of the current densities solely from the Fock exchange term is formally justified by the short-range behavior of the exchange hole. We discuss that the adiabatic coupling strength parameter modulates the two-electron coupling of the orbital- and spin-current densities with the particle-number density and magnetization. Formal considerations are complemented by numerical tests on a periodic model system in the presence of spin-orbit coupling and in the absence of an external magnetic field.
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Submitted on : Monday, January 4, 2021 - 3:35:40 PM
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Jacques Desmarais, Jean-Pierre Flament, Alessandro Erba. Adiabatic connection in spin-current density functional theory. Physical Review B, American Physical Society, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩. ⟨hal-03095209⟩



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