Related papers: Spin-polarized Energy Density Method from Spin-Den…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Dynamic nuclear polarization transfers spin polarization from electrons to nuclei. We have achieved this by a new method, simultaneously exciting transitions of electronic and nuclear spins. The efficiency of this technique improves with…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Dynamic nuclear polarization (DNP) is a promising strategy for generating a significantly increased non-thermal spin polarization in nuclear magnetic resonance (NMR) applications thereby circumventing the need for strong magnetic fields.…
Highly sensitive nuclear spin detection is crucial in many scientific areas including nuclear magnetic resonance spectroscopy (NMR), imaging (MRI) and quantum computing. The tiny thermal nuclear spin polarization represents a major obstacle…
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…
We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of NiMnSb in the scattering region. We investigate the dependence of the transmission function computed within the local spin density…
We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the $N$-electron system…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
A set of theoretical results [1-10] is reviewed, which concern calculations of energy spectra, density of energy levels, spin polarization, transport and optical properties (infrared absorption, luminescence) of semiconductor quantum dots…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
Quantum mechanics does not provide any ready recipe for defining energy density in space, since the energy and coordinate do not commute. To find a well-motivated energy density, we start from a possibly fundamental, relativistic…
We consider the magnetic response of a two-dimensional electron gas (2DEG) with a spin-orbit interaction to a long-wave-length electromagnetic excitation. We observe that the transverse electric field creates spin polarization perpendicular…
A first principles approach, based on the real space multiple scattering Green's function method, is presented for spin- and angle-resolved resonant photoemission from magnetic surfaces. It is applied to the Fe(010) valence band…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
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…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…