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.

Ember Sikorski wins Honorable Mention

Lab member Ember Sikorski won an honorable mention for undergraduate presentation at the 2015 UTEP COURI Symposium on August 1, 2015.

Contratulations Ember!!

Testing the "sparse" code from the git repository

In order to obtain a copy of the NRLMOL code that uses sparse representation follow these steps:

Video on DFT

Check out this youtube video by Jack Simons on Electronic Structure Theory.

DFT Video

Fatemeh wins PREM achievement award

PREM award

Lab member Fatemeh Amerikheirabadi was awarded an achievement award from the Partnerships Research Education Materials for her publication of her paper: "The electronic structure and charge transfer excited states of the endohedral trimetalic nitiride C60 (Ih) fullerenes-Zn-tetraphenyl porphyrin dyads" published in Physical Chemistry, 17, 5832-5839, 2015

Congratulations Fatemeh!!!

Obtaining code from the git repository

In order to obtain a copy of the codes available from the repository follow these steps:

Creating multiplots with Gnuplot

To create a multiplot using Gnuplot try this sample script, you can modify it to fit your needs.

Show output in browser

Do you want to see the output of NRLMOL in a browser when running calculations on a local machine?

Follow the instructions listed here.

Compiling using Cray Compilers on Hopper (updated)

To compile using Cray compilers on Hopper, first swap the programming environment by typing:
module swap PrgEnv-pgi PrgEnv-cray

the CrayFtn compiler has a problem with the string ACCESS='APPEND' so these all need to be replaced with POSITION='APPEND'

you can use this command to modify them all

Plotting wave functions using Jmol (updated)

In order to plot the Wavefunction files that NRLMOL genertates, you must do the following steps:


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