Related papers: The spin angular gradient approximation in the den…

We propose a mechanism for the recently reported destabilization by an in-plane magnetic field of the conducting phase of low density electrons in 2D. We apply our self-consistent approach based on the memory function formalism to the fully…

We study spin polarization in a split-gate quantum wire focussing on the effect of a realistic smooth potential due to remote donors. Electron interaction and spin effects are included within the density functional theory in the local spin…

We extend the foil winding homogenization method to magnetic field conforming formulations. We first propose a full magnetic field foil winding formulation by analogy with magnetic flux density conforming formulations. We then introduce the…

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…

We use density-functional methods to study the effects of an external magnetic field on two-dimensional quantum dots with a rectangular hard-wall confining potential. The increasing magnetic field leads to spin polarization and formation of…

An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…

The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…

The demagnetization and associated magnetocaloric effect in strong-weak-strong ferromagnetic trilayers, upon a reorientation of the strong ferromagnets from parallel to antiparallel magnetization, is simulated using atomistic spin dynamics.…

We simulate the electron transport in vertical bi-layer nanowire which can be fabricated in molecular beam epitaxy process with lateral confinement potential formed by means of cleaved overgrowth or surface oxidization methods giving…

A characteristic feature of the Gaussian approximation in the functional-integral approach to the spin-fluctuation theory is the jump phase transition to the paramagnetic state. We eliminate the jump and obtain a continuous second-order…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

Using an effective Hamiltonian including the Zeeman and internal interactions, we describe the quantum theory of magnetization dynamics when the spin system evolves non-adiabatically and out of equilibrium. The Lewis-Riesenfeld dynamical…

Using a density matrix formulation for the effective action, we obtain a set of macroscopic equations that describe spin accumulation in a non-homogeneous ferromagnet. We give a new expression for the spin current which extends previous…

We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…

Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…

The longitudinal dipole response of a quantum dot has been calculated in the far-infrared regime using local spin density functional theory. We have studied the coupling between the collective spin and density modes as a function of the…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Spatial and time scales of spin density fluctuations (SDF) were analyzed in 3d ferromagnets using ab initio linear response calculations of complete wavevector and energy dependence of the dynamic spin susceptibility tensor. We demonstrate…

A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…