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.

Starting calculation from SYMBOL changes

If you are starting a calculation from the SYMBOL file, like for example an excited state calculation. You now need to include the XMOL.DAT file along with the rest of the files needed.

This is because the NBO driver that is now included in the NRLMOL code, needs access to the information stored there.

This only applies if you get the code from the Git repository.

If you don't have it, the go and "Git" it.

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

Ember Sikorski awarded Honorable Mention

Ember Sikorski, member of the Electronic Structure Lab was awarded an honorable mention for Undergraduate Research Poster Presentation during the 2014 UTEP COURI Symposium on April 26, 2014.

Congratulations Ember!

Dr. Perla Balbuena visits us!

Dr. Perla Balbuena from Texas A&M in College Station, visited the physics department Friday April 4, she gave a talk in the physics department seminar.
Her talk was titled: "Modeling solid-electrolytes in interfacial reactions relevant to Li-ion batteries".

Elctronic Structure Lab members in Abilene

Marina Paggen, Fatemeh Amerikheirabadi, Shusil Bhusal and Carlos Diaz presented posters during the joint APS, AAPT section meeting in Abilene, TX on March 20-22.

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