Related papers: Noncollinear Magnetism in Density Functional Calcu…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
We show that an electric field can induce nonreciprocal spin wave dispersion in magnetic insulators with negligible spin-orbit coupling. The electric field controls the direction and magnitude of nonreciprocity through a nonlinear…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
We present a theoretical investigation of epitaxial strain effects on the magnetic fluctuation properties of Mn$_3$Sn noncollinear antiferromagnets. Employing density functional theory (DFT), we uncover significant strain-induced…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
We derive an exact expression for the orbital magnetization of electrons with short-range interactions (such as density-density interactions) in terms of exact zero-frequency response functions of the zero-field system. The result applies…
A general definition of the Spintronics concept of spin-pumping is proposed as generalized forces conjugated to the spin degrees of freedom in the framework of the theory of mesoscopic non-equilibrium thermodynamics. It is shown that at…
Spin-dependent transport through an interacting single-level quantum dot coupled to ferromagnetic leads with non-collinear magnetizations is analyzed theoretically. The transport properties and average spin of the dot are investigated…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
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…
Magnetic effects on free electron systems have been studied extensively in the context of spin-to-orbital angular momentum conversion. Starting from the Dirac equation, we derive a fully relativistic expression for the energy of free…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We calculate the ground state energy of cold and dense spin polarized quark matter with corrections due to correlation energy $(E_{corr})$. Expressions for $E_{corr}$ both in the non-relativistic and ultra-relativistic regimes have been…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…