Related papers: Spin-polarized Energy Density Method from Spin-Den…
We describe a method for precise estimation of the polarization of a mesoscopic spin ensemble by using its coupling to a single two-level system. Our approach requires a minimal number of measurements on the two-level system for a given…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Spin-polarized neutron matter is studied using chiral two- and three-body forces. We focus, in particular, on predictions of the energy per particle in ferromagnetic neutron matter at different orders of chiral effective field theory and…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
In order to enhance spin injection efficiency from ferromagnetic (FM) metal into a two-dimensional electron gas (2DEG), we introduce another FM metal and two tunnel barriers (I) between them to investigate the current polarization in such…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…
In the present thesis we study absorption spectra of spin polarized isolated systems. Thus we introduce the density functional theory (DFT) formalism and its time dependent extension (TDDFT) together with the approximation used. In…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Coupled electron-nuclear spins represent a promising quantum system, where the optically induced electron spin polarization can be dynamically transferred to nuclear spins via the hyperfine interaction. Most experiments on dynamic nuclear…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
The energy relaxation in the spin-polarized disordered electron systems is studied in the diffusive regime. We derived the quantum kinetic equation in which the kernel of electron-electron collision integral explicitly depends on the…
For the two-dimensional electron gas, the exact high-density limit of the correlation energy is evaluated here numerically for all values of the spin polarization. The result is spin-resolved into $\uparrow\uparrow$, $\uparrow\downarrow$,…
The spin and density response functions in the random phase approximation (RPA) are derived by linearizing the kinetic equation including a magnetic field, the spin-orbit coupling, and mean fields with respect to an external electric field.…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We present an analytic theory of the spin-resolved pair distribution functions $g_{\sigma\sigma'}(r)$ and the ground-state energy of an electron gas with an arbitrary degree of spin polarization. We first use the Hohenberg-Kohn variational…