The enhanced spin Hall effect in Au metal due to the resonant skew scattering is studied with first-principles band structure calculations. Especially the gigantic spin Hall angle gammaS congruent with 0.1 observed recently [T. Seki, Nature Mater. 7, 125 (2008)] is attributed to the orbital-dependent Kondo effect of Fe in the Au host metal, where the t2g orbitals are in the mixed-valence region...

Electron-impact ionization cross sections for diatomic molecules are calculated in a configuration-average distorted-wave method. Core bound orbitals for the molecular ion are calculated using a single-configuration self-consistent-field method based on a linear combination of Slater-type orbitals. The core bound orbitals are then transformed onto a two-dimensional r , numerical lattice from wh...

We investigate the computational complexity of testing dominance and consistency in CP-nets. Up until now, the complexity of dominance has been determined only for restricted classes in which theestigateCede(ome)Tj 24.2204 0 Td y dominanc628041 0 Td (comple)T7112 0 Td ( 0 Td n)Tj 10937457 0 Tdis the atslaw78.6Tj -4Cede(ome)Tj 24.2204 0 Td y lar gxington,944j 47.215.9ominanc39040.0242 (c Td T 18...

Quantum Monte Carlo ~QMC! techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave function with a determinant of local-density approximation ~LDA! orbitals. The QMC density matrix evaluated in a basis of LDA orbitals is strongly diagonally domi...

Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the optimal orbitals satisfy a single electron Schrödinger equation with a local potential. In the present work, we focus on the character of these op...

The active space approach for coupled-cluster models is generalized using the general active space concept and implemented in a string-based general coupled-cluster code. Particular attention is devoted to the choice of orbitals on which the subspace division is based. Seminatural orbitals are proposed for that purpose. These orbitals are obtained by diagonalizing only the hole-hole and particl...

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillo...

One of the long standing debates in actinide chemistry is the level of localization and participation of the actinide 5f valence orbitals in covalent bonds across the actinide series. Here we illuminate the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies: actinide M4,5 HR-XANES and 3d4f RIXS. Results reveal that the 5f orbita...

Implementation of Dyson orbitals for coupled-cluster and equation-of-motion coupled-cluster wave functions with single and double substitutions is described and demonstrated by examples. Both ionizations from the ground and electronically excited states are considered. Dyson orbitals are necessary for calculating electronic factors of angular distributions of photoelectrons, Compton profiles, e...

Two absolute energy minimum principles are developed for first-principle linear-scaling electronic structure calculations. One is with a normalization constraint and the other without any constraint. The density matrix is represented by a set of nonorthogonal localized orbitals and an auxiliary matrix which at the minimum becomes a generalized inverse of the overlap matrix of the localized orbi...