Related papers: Noncollinear Magnetism in Density Functional Calcu…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
The general spin structure of the matrix element, taking into account the two--photon exchange contribution, for the elastic electron (positron) --deuteron scattering has been derived using general symmetry properties of the hadron…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping…
By carrying out extensive lattice regularized diffusion Monte Carlo calculations, we study the spin and density dependence of the ground state energy for a quasi-one-dimensional electron gas, with harmonic transverse confinement and…
Spin-dependent quark densities, matrix elements of specific density operators in proton states of definite spin-polarization, indicate that the nucleon may harbor an infinite variety of non-spherical shapes. We show that these matrix…
The electron structure functions are studied in polarized $e^+e^-$ scattering. The formulae for longitudinally and transversely polarized electrons are presented. The smallnes of the electron mass leads to negligible cross-sections and…
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
We consider the perturbation of an electric potential due to an insulating inclusion with corners. This perturbation is known to admit a multipole expansion whose coefficients are linear combinations of generalized polarization tensors. We…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…