Related papers: Transverse spin gradient functional for non-collin…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
To study non-Heisenberg effects in the vicinity of spin crossover in strongly correlated electron systems we derive an effective low-energy Hamiltonian for the two-band Kanamori model. It contains Heisenberg high-spin term proportional to…
We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes…
We analyze the properties of a non-Abelian spin-1 chiral spin liquid state proposed by Greiter and Thomale [PRL 102, 207203 (2009)] using variational Monte Carlo. In this state the bosonic $\nu = 1$ Moore-Read Pfaffian wave function is used…
We apply our recently developed resonance perturbation theory to describe the dynamics of magnetization in paramagnetic spin systems interacting simultaneously with local and collective bosonic environments. We derive explicit expressions…
We present an approximation scheme based on selective Hilbert space truncation for characterizing non-thermal states of magnetic systems beyond spin-wave theory. We study applications to states that are inaccessible through linear spin-wave…
Theoretical investigations of spin transfer torque in magnetic tunnel junctions using the tight-binding model in the framework of non-equilibrium Green functions formalism are presented. We show that the behavior of the spin transfer torque…
Damping mechanisms in magnetic systems determine the lifetime, diffusion and transport properties of magnons, domain walls, magnetic vortices, and skyrmions. Based on the phenomenological Landau-Lifshitz-Gilbert equation, here the effective…
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…
Starting with the polarization dependent Wigner function of vector mesons, we derive an expression for the 00-component ($\rho_{00}$) of spin density matrix in terms of the second order gradients of the vector meson distribution functions.…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case,…
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…
We develop a new method to probe the local spin dynamic autocorrelation function, using magnetic field dependent muon depolarization measurements. We apply this method to muSR experiments in the dilute Heisenberg spin glass AgMn(p at. %) at…
We present a formalism based on colour symmetry to analyse the momentum-space spin textures of non-collinear antiferromagnets. We show that, out of the spin textures allowed by the magnetic point group, \textcolor{\altcolor} {one can…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Magnetic skyrmions are intriguing topological spin textures that have attracted great attention due to their potential for future spintronic devices. Skyrmions have so far been explored in different magnetic materials, such as ferromagnets,…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…