First-principles calculations for attosecond electron dynamics in solids

Attosecond intramolecular electron dynamics

We present results of numerical simulations indicating a complex laser driven electron dynamics inside simple molecular systems on the attosecond time scale. This attosecond electron dynamics influences the instant of ionization of the molecule and the final electron momentum distributions.

Lattice dynamics of anharmonic solids from first principles

Electron energy loss spectrum of graphane from first-principles calculations.

In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely 'graphane', has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including el...

Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids.

We present a first-principles method @called spherical self-consistent atomic deformation ~SSCAD!# for calculating the energy per unit cell in ionic crystalline solids. SSCAD is a density-functional method using the local-density approximation ~LDA!. Wave functions are localized about each ion, resulting in a single-particle Schrödinger’s equation for each ion. To simplify the calculation, we s...

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 ...