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.

Satrting a calculation from INPUT

How do we start a calculation from the INPUT file?

Creating membership files from xyz files

Let's say you want to plot the density of states for a molecular complex, you must separate it into its components and create membership files for each part of the complex. You can now easily do that by just preparing the individual geometry (xmol) files for the different parts of the molecule, and then create the membership files from those.

Math support

Now you can add equations to content!!

Just select the HTML+Math format in the text format dropbox when creating content to display inline latex formulas like $\sqrt{x}$ and $\int_{0}^{\infty}{ \frac{x^2}{y} dx}$

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:


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