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The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators and perturbation theory, we propose, for insulators, a periodic framework for the treatment of magnetic fields up to arbitrary order of perturbation, similar to widely used schemes for electric fields. The second-order term delivers a new, remarkably simple, formulation of the macroscopic orbital magnetic susceptibility for periodic insulators. We validate the latter expression using a tight-binding model, analytically from the present theory and numerically from the large-size limit of a finite cluster, with excellent numerical agreement.
We derive a quantum-mechanical formula of the orbital magnetic quadrupole moment (MQM) in periodic systems by using the gauge-covariant gradient expansion. This formula is valid for insulators and metals at zero and finite temperature. We also prove
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is ideal to tame
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the one-particle band str
Starting from exact expression for the dynamical spin susceptibility in the time-dependent density functional theory a controversial issue about exchange interaction parameters and spin-wave excitation spectra of itinerant electron ferromagnets is re
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular,