First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Truncated spherical-wave basis set for first-principles pseudopotential calculations

Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...

First-principles calculation of spin transport in magnetic nanowire using Green’s function method with localized basis set

We report ab-initio calculations of the spin-dependent transport and magnetoresistance of Ni atom wires. The electronic states are calculated using a numerical pseudo atomic orbital basis set in the frame work of the density functional theory, and the conductance is calculated using the Green’s function method. We show a magnetoresistance of 250%, which is explained by the scattering of d orbit...

Daubechies wavelets as a basis set for density functional pseudopotential calculations.

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free soft...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Conductance calculations with a wavelet basis set