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Design and implementation of a interactive volumetric electronic charge density visualization

Supervisor: Peter Steneteg
Examinator: Igor Abrikosov
Level: Master level
Prerequisites: The following or equivalent courses.

TFFY70 Physics of condensed matter I                                                                   

TFFY54 Quantum Mechanics
TDDC76 Programming and Data Structures

In solid state matter one of the most important properties is the electronic charge density. This is so largely because in 1964 Hohenberg and Kohn[1] proved that if you know the ground state charge density of a system, all other properties can be calculated from it. Just a year later Kohn and Sham[1] also devised a method to calculate the ground state density.

For this reason many computational codes in material science today focuses on efficiently calculating the electronic ground state charge density.

In this project the goal is to develop a program to efficiently and inter actively visualize this electronic charge density as calculated by VASP(1) . In a way similar to what is shown in Fig.1. To achieve this we will use an image based volume rendering technique called volumetric ray casting[2], as implemented in a visualization framework called inviwo(2) .

To do this we must be able to first understand the output of the VASP code. Translate it to a format that is usable for visualization, most likely a HDF5(3) file. Then render the charge density using ray casting.

As a student you will learn how to work with a new visualization tool, Inviwo. Gain knowledge about computational material science and working with supercomputers. You will also get a lot of experience working with C++ and Python code, both your own and others.

References

[1]  Neil W Ashcroft and N David Mermin. Solid State Physics . English. 1st ed. Brooks Cole, Jan. 1976. isbn : 0030839939.

[2]  Wikipedia. Volume ray casting — Wikipedia, The Free Encyclopedia . [Online; accessed 21-February-2014]. 2013. url : http://en.wikipedia. org/w/index.php?title=Volume_ray_casting .

(1) Vienna Ab-Initio Simulation Package (VASP) is a program for electronic structure calculations from first principles. https://www.vasp.at

(2)Inviwo (http://www.inviwo.org) is a new framework developed by the scientific visu- alization group at the visualization center C in Norrkping https://scivis.itn.liu.se.

(3)HDF (Hierarchical Data Format) is a binary data format for storing large and complex datasets. http://www.hdfgroup.org/HDF5/

 


Responsible for this page: Fei Wang

Last updated: 02/24/14