Related papers: All-electron density functional calculations for e…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The spin interaction of a hole confined in a quantum dot with the surrounding nuclei is described in terms of an effective magnetic field. We show that, in contrast to the Fermi contact hyperfine interaction for conduction electrons, the…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
Isolated electron spins in semiconductor nanostructures are promising qubit candidates for a solid state quantum computer, There have seen truly impressive experimental progresses in the study of single spins in the past two years. In this…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
The effect of nuclear spins in Fe/GaAs all-electrical spin-injection devices is investigated. At temperatures below 50 K, strong modifications of the non-local spin signal are found that are characteristic for hyperfine coupling between…
Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron…
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two competing physical phenomena. Electrons interact with the…
Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we…
On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…
Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The Nitrogen-Vacancy (NV) center in diamond has attractive properties for a number of quantum technologies that rely on the spin angular momentum of the electron and the nuclei adjacent to the center. The nucleus with the strongest…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…