next up previous contents
Next: Contents   Contents

Charge density from scratch to visualization

Bastien Grosso


Abstract:

The QuantumEspresso code enables obtaining the charge density for a given system. This project has been carried out in different stages by Joan Adler, Paulina Pine and Valentino Cooper. Starting from an .xyz file containing the coordinates of the different atoms forming the nanotube, one can create an input file for QuantumEspresso (QE). From QE one can get the charge density and with a routine written in C++, obtain a .xyz file containing the charge density. It is then possible to open this .xyz file with Aviz and visualize the charge density. As it will be shown, the visualization is not, initially made in an appropriate way, because the four parts of the circle forming the nanotube are separated.

This description explains how to build the input files for Quantum Espresso in order to obtain the charge density, then from the output file transform the charge density into a .xyz format and finally combine the four parts in order to have the density for a nanotube ring. It is then also possible to extract information from the visualization, using an other code that allows to determine the thickness of each charge density region. The different steps will be explained and the final result will also be shown.

Remark 1 : This document in .pdf format can be downloaded clicking on the title above.

Remark 2 : These pages were prepared for tamnun.technion.ac.il .

Remark 3 : A tar file with all the figures presented in this document can be downloaded here :

http://phycomp.technion.ac.il/~sbgrosso/QE_charge_density/ddl_figures.tar




next up previous contents
Next: Contents   Contents
Bastien Grosso 2014-09-02