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.

Libxc dX40 testing using PW91

Here is comparison of potmix, hammix, and Libxc using PW91 functional and dX40 testing set. Potmix uses builtin PW91 and potential mixing. Hammix uses builtin PW91 and Hamiltonian mixing. Finally, Libxc uses Libxc PW91 and Hamiltonian mixing.

Libxc dX40 testing

Testing of Libxc and Hamiltonian mixing using the dX40 testing set. The largest difference between potential mixing vs. Hamiltonian mixing is 1x10^-6, and that for builtin PBE vs. Libxc (both using Hamiltonian mixing) is 3x10^-6.

Updated on 1/22/2016: filled out data for CLUSTERS 3494-3528 and 3779-4018 for Potmix.


Here is the energy from GAUSSIAN(g09) output using SOGGA11 functional for H to Sc for various basis sets.

Libxc Comparison

Here is the comparison of built-in PBE functional, built-in PBE with Hamiltonian mixing , and Libxc PBE functional. In MESHDAT, ERRMAX=0.10000E-07 and INTERSTITIALS ERRORMAX=0.10000E-08 are used. SCF tolerance for these calculation is 1.0D-9.

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:


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