Submitted for the MAR06 Meeting of The American Physical Society All-Electron GW Approximation in the Augmented-Plane-Wave Basis-Set Limit1 CHRISTOPH FRIEDRICH, ARNO SCHINDLMAYR, STEFAN BLÜGEL, Forschungszentrum Jülich, Germany, TAKAO KOTANI, Arizona State University, Tempe, USA — The GW approximation for the electronic self-energy is known to yield quasiparticle band structures in very good ag...

We generalize a recently developed improved multicomponent pseudopotential lattice Boltzmann method in three dimensions and analyze its applicability to simulate flows through realistic porous media. The model is validated characterized via benchmarks, we investigate performance by simulating the displacement of immiscible fluids three-dimensional geometries. Two samples are considered, namely,...

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

We review the empirical pseudopotential method and its recent applications to the III–V nitride alloys GaAsN, GaPN, GaInAsN and GaAsPN. We discuss how studies using this method have provided an explanation for many experimentally observed anomalous nitride phenomena, including sharp photoluminescence lines in dilute alloys, high effective masses, Stoke’s shift between emission and absorption in...

A new description of Endochronic and Mróz model is discussed. It is based on the definition of a suitable pseudo-potential and the use of generalized normality assumption. The key-point of this formulation is the dependence of the pseudopotentials on state variables.

A new description of Endochronic and Mróz model is discussed. It is based on the definition of a suitable pseudo-potential and the use of generalized normality assumption. The key-point of this formulation is the dependence of the pseudopotentials on state variables.

Using density-functional-based methods, we show that the hole-doped LixBC and NaxBC in P63=mmc crystal structure and Cx in graphite structure are capable of showing superconductivity, possibly with a Tc much higher than that of MgB2. We use the pseudopotential method to obtain the optimized lattice constants a and c, the coherent-potential approximation to describe the effects of disorder, the ...

The structural properties of Mo and % in the bcc, fcc, and hcp structures are calculated using a fully-self-consistent pseudopotential linear combination of atomic orbitals method. Equilibrium lattice constants, cohesive energies, bulk moduli, differences in structural energies, and Mullikenpopulation analyses are obtained. For both elements, the bcc structure is found to be the most stable whi...

We present a theoretical investigation of the band lineups between crystalline and amorphous silicon, based on the first-principles pseudopotential method and the model-solid theory. We find that the offsets are very sensitive to the hydrogen content of the material; the valence-band offset for a junction with unhydrogenated a-Si is 20.25 eV, while for hydrogenated a-Si with a hydrogen content ...