Electronic Structure Lab


General interests of the group are understanding the electronic structure of materials using density functional theory. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.

How to plot the polarizability of the cluster using jmol

To process charge of polarizability; that is, show the color of each atom in the molecule in the structure according to its polararizability .

For this we need:
1.- The adious.out file which contain the polarizability of the molecule which is listed according to the contribution due to each atom.
2.- The gemoetry (.xyz) file
3.- A python script called process_charge.py , it can be downloaded here

Now we can put these three files in a directory then we have to run:

./process_charge.py Sc3NC68_6140.xyz Sc3NC68_6140_adious.out -4 7 out.xyz

Fatemeh dedenfed her MS Thesis

Fatemeh Amerikheirabadi successfully defended her physics MS thesis Aug. 7 at 11:00AM

Her thesis is entitled: "ELECTRONIC STRUCTURE AND CHARGE TRANSFER EXCITED STATES OF ENDOHEDRAL FULLERENES CONTAINING ELECTRON DONOR-ACCEPTOR COMPLEXES UTILIZED IN ORGANIC PHOTOVOLTAICS"

Congratulations Fatemeh!!

Shusil defended his MS thesis

Shusil Bhusal successfully defended his Physics master's thesis Aug. 7 at 2:00PM

His thesis is entitled:"STUDY OF DIELECTRIC PROPERTIES OF ENDOHEDRAL FULLERENES"

Congratulations Shusil!!

Starting calculation from SYMBOL changes

We recently did some changes to the code, if you need to restart your calculation from the SYMBOL file read this.

Visit from Ulises

Our own remote reseach associate professor Dr. Jose Uilses Reveles is currently visiting us from Richmond VA.

In the photo is also included our summer project colaborator, CPS PhD student Henry Moncada.

Pictured from left to right
Henry, Dr. Zope, Shusil, Fatemeh, Dr. Baruah, Luis and Ulises

Sparse representation

We have analyzed three big systems for sparse representation, the biggest one is the triad surrounded by water molecules that Carlos is working on:
It contains 666 atoms, the hamiltonian and overlapr matrices are 7792 X 7792 stored as an array of 30361528 elements. Of these only 800842 are non zero for the hamiltonian matrix and 930451 for the overlap matrix. The condition for sparse representation using the Yale format is satisfied.
The other system is just the triad
Atoms=207
N=6157
N_tot=18957403
HAM
Non Zero=1906717
OVL

We need a script for that

We need to write python or perl script that will generate a CLUSTER file for fragment analysis.

Building on what we already have, we could use the memebership files that we already use for DOS calculations in donor-acceptor systems.

These membership files are tied to the XMOL.DAT file for the complete structure. So, we can use them to create a CLUSTER file that will list the atoms according to the memebership files.

Any volunteers? I will offer you a glass of water if you do it.

visit from Ruben Casillas

L-R Dr. Zope,Ruben and Luis

Our ex lab member, UG Ruben Casillas (Dr. Zope was his advisor) stopped to visit last week.
He graduated from the Chemistry dept. and is now working on his PhD at Friedric-Alexander-Universitat in Germany with Dr. Dirk Guldi.
Good luck Ruben!!

Organic solar cells video

Check out this video of the production of organic solar cells:

http://www.youtube.com/watch?v=VluPL90yDBc

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