Related papers: Magnetic Exchange Couplings from Noncollinear Spin…
In this paper we present a new approach how to extract polarization-dependent exchange-correlation energy densities for two-dimensional systems from reference densities and energies of quantum dots provided by exact diagonalization.…
The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…
We propose cotunneling as the microscopic mechanism that makes possible inelastic electron spectroscopy of magnetic atoms in surfaces for a wide range of systems, including single magnetic adatoms, molecules and molecular stacks. We…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…
The method for calculating the isotropic exchange interactions in the paramagnetic phase is proposed. It is based on the mapping of the high-temperature expansion of the spin-spin correlation function calculated for the Heisenberg model…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
We investigate the role of exchange bridges in molecular magnets. We explore their effects on the distribution of the valence electrons and their contribution to the exchange processes. The present study is focused on a spin-half dimer with…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
The spin polarization (P) of high-density InSb two-dimensional electron systems (2DESs) has been measured using both parallel and tilted magnetic fields. P is found to exhibit a superlinear increase with the total field B. This P-B…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…
We present a new way of continuously reading-out the state of a single electronic spin. Our detection scheme is based on an exchange interaction between the electronic spin and a nearby read-out quantum dot. The coupling between the two…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
Magneto-oscillations in two-dimensional systems with spin-orbit interaction are typically characterized by fast Shubnikov-de~Haas (SdH) oscillations and slower spin-orbit-related beatings. The characterization of the full SdH oscillatory…
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I.…
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…