Related papers: $N$-representability in non-collinear spin-polariz…
In nuclear magnetic resonance (NMR), the bulk magnetization of a sample is commonly assumed to be proportional to spin polarization, with each spin of the same type contributing equally to the measured signal. In this work, we prove the…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
We present the exact form of the spin polarization vector and the spin density matrix of massive and massless free particles of any spin and helicity at general global equilibrium in a relativistic fluid with non-vanishing thermal…
An one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor {nano}structures and which is investigated at zero temperature. We prove the existence of solutions and derive a priori…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
The positive and not completely positive maps of density matrices, which are contractive maps, are discussed as elements of a semigroup. A new kind of positive map (the purification map), which is nonlinear map, is introduced. The density…
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…
We report spin-polarized scanning tunneling microscopy measurements of an Anderson impurity system in MoS$_{2}$ mirror twin boundaries, where both the quantum confined impurity state and the Kondo resonance resulting from the interaction…
We study the spin-polarized spectral properties of Yu-Shiba-Rusinov resonance states induced by magnetic impurities in 2- and 3-dimensional nematic superconductors: few layer Bi$_2$Te$_3$ grown on FeTe$_{0.55}$Se$_{0.45}$ (2-dimensional)…
We study the properties of spin-polarized neutron matter at next-to-next-to-next-to-leading order in chiral effective field theory, including two-, three-, and four-neutron interactions. The energy of spin-polarized neutrons is remarkably…
We show that it is possible to define a Lorentz-covariant reduced spin density matrix for massive particles. Such a matrix allows one to calculate the mean values of observables connected with spin measurements (average polarizations).…
Spin-resolved photoelectron spectroscopy (PES) is a major experimental probe of chirality-induced spin selectivity (CISS), yet it remains unclear whether the measured spin polarization reflects molecular chirality itself or the broader…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
We show that spin polarization of electron density in nonmagnetic degenerate semiconductors can achieve 100%. This effect is realized in ferromagnet-semiconductor $FM-n^{+}$-$n$ junctions even at moderate spin selectivity of the $FM-n^{+}$…
The discovery of hidden spin polarization (HSP) in centrosymmetric nonmagnetic crystals, i.e., spatially distributed spin polarization originated from local symmetry breaking, has promised an expanded material pool for future spintronics.…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
There has been considerable debate on the onset of exotic spin phenomena in quantum wires due to enhanced many-body effects caused by the one-dimensional (1D) alignment of charge carriers. We explain various observed spin effects, such as a…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…