May 2013

Using the NRLMOL repository

In order to obtain a copy of NRLMOL from the repository you must follow this instructions:

Marco Olguin attended the Organic Solar Cells conference at Santa Fe, New Mexico

Marco Olguin attended the Organic Solar Cells conference at Los Alamos National Laboratory in Santa Fe, New Mexico from May 6 to May 8, 2013.

He presented a poster titled:"Perturbative delta-SCF Density Functional Method for the Calculation of Charge Transfer Excited States in Organic Molecular Semiconductors"

Electronic Structure Group during Physics Live 2013

Members of the Electronic Structure Group Fatemeh Amerikheirabadi, Luis Basurto, Carlos Diaz, Amanda Garnica and Marina Paggen took part in the events of Physics Live! 2013, the annual outreach program organized by the Physics department.

Images from Physics Live 2013

Members from the Electronic Structure Lab during Physics Live! 2013

Como Moments workshop on molecular magnetism and transport

The Como Moments workshop:
Theoretical & Computational Modeling of Magnetically Ordered Molecules & Electronic Nano-Transport of Spins: State of the Art and Unanswered Questions
will be held in Como Italy from August 24 to 30, 2013.

Plotting wave functions using Jmol

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

Density Functional Theory video

I found this Youtube video on DFT.

Check it out:

Running jobs at Hopper

In order to run jobs on NERSC's Hopper cluster you need to have job script to submit, (you can download a sample from here).

Molecular Viewer Test

This is a test of how to introduce the Jmol molecular viewer into the site.
You just need to create new content of type "Molecular Viewer" and attach an .xyz file