Interaction of electromagnetic fields and atomic clusters

A G Russakoff,K Varga,S Bubin

doi:10.1088/1742-6596/436/1/012084

Abstract

In the framework of real-time real-space time-dependent density functional theory complemented with Ehrenfest molecular dynamics we have studied the response of nanostructures to intense femtosecond laser pulses. Examples of applications include laser desorption of hydrogen from graphene and Coulomb explosion of hydrocarbon molecules.

Highlights

The basic idea of cluster models is to describe a complex physical system by using a simpler, physically motivated selection of the degrees of freedom
We will present our study of electron and nuclear dynamics induced by strong laser pulses in the framework of the time-dependent density functional theory in real-time and real-space [2, 3, 4, 5, 6, 1]
The electron dynamics in our simulations is modelled within real-space real-time time-dependent density functional theory (TDDFT) using the adiabatic local density approximation (ALDA) with the parameterization of Perdew and Zunger [37]

Summary

Introduction

The basic idea of cluster models is to describe a complex physical system by using a simpler, physically motivated selection of the degrees of freedom. Cluster models are used to build basis functions by separating the internal degrees of freedom of groups of nuclei and the wave functions of relative motions between clusters Using this idea, we have developed a multidomain framework for electronic structure calculations of atomic clusters and nanostructures [1]. Many other ingredients of this approach, e.g. the use of Taylor time propagators of complex absorbing potentials is familiar and has been developed in nuclear physics as well In this contribution, we will present our study of electron and nuclear dynamics induced by strong laser pulses in the framework of the time-dependent density functional theory in real-time and real-space [2, 3, 4, 5, 6, 1]. The most important applications of the TDDFT approach are (i) non-perturbative calculations with systems in intense laser fields [18, 19, 20], (ii) calculations of optical response, dielectric functions and electronic transitions [21, 22, 23, 24, 25, 26, 27, 28, 29, 30], (iii) calculation of electronic excitations [31, 32, 33], and (iv) time-dependent transport calculations [34, 35, 36]

Method

Graphene and graphane fragments in high-intensity laser pulses