Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient, and highly parallelizable method to construct a set of optionally orthogonal, localized basis functions for the associated subspace. Our method explicitly uses the fact that density matrices associated with insulating systems decay exponentially along the off-diagonal direction in the real space...

As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the KuboGreenwood (KG) formalism (J. Phys. Soc. Jpn. 12, 570 (1957); Proc. Phys. Soc. 71, 585 (1958)), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (Phys. Rev. B 50, 17953...

MOTIVATION Very large studies are required to provide sufficiently big sample sizes for adequately powered association analyses. This can be an expensive undertaking and it is important that an accurate sample size is identified. For more realistic sample size calculation and power analysis, the impact of unmeasured aetiological determinants and the quality of measurement of both outcome and ex...

The paper presents QCAMP, a cube-based algorithm for minimization of single Boolean functions. The algorithm does not generate all the prime cubes, nor does it require the Off-set of the function. Two significant contributions of QCAMP are the UNATE-TEST which tests if a given function is a unaie function, .and the BISECT procedure which minimizes a cyclic function without taking recourse t o b...

For the study of geometrical structure, stability, and electronic magnetic properties Germanium tin-doped two-dimensional hexagonal boron nitride (h-BN), First-principles calculations have been carried out. Plane-wave pseudo-potential method in association with density functional theory (DFT) framework used Quantum ESPRESSO codes has implemented to perform calculations. A 3X3 supercell size sub...

In a recent preprint Kong et al, arXiv: 0902.0642v1 (2009) claimed to calculate the lattice thermal conductivity of single and bi-layer graphene „from first principles”. The main findings were that the Umklapp-limited thermal conductivity is only slightly higher than that of high-quality bulk graphite along the basal plane, and that it does not strongly depend on the number of atomic layers. He...

The heterostructures of five monolayers B1-Ti x Zr1-x N(111), x = 1.0, 0.6, 0.4 and 0.0 (where B1 is a NaCl-type structure) with one monolayer of a Si3N4-like Si2N3 interfacial layer were investigated by means of first-principles quantum molecular dynamics and a structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well a...