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.

Water cluster anions article accepted on PCCP

"Importance of self-interaction-error removal in density functional calculations on water cluster anions" article is accepted on Physical Chemistry Chemical Physics today!
The URL to the article is here.

Local self-interaction correction (LSIC) article published

Local self-interaction correction (LSIC) article is published in the Journal of Chemical Physics. It is a featured article on JCP webpage currently (https://aip.scitation.org/journal/jcp).

Link to the article is here.

Go FLO-SIC team!

Miscellaneous links in the side menu bar

See the side menu bar for accessing information about UTEP-HPC, git repository, etc.

FLOSIC-SCAN paper published in JCP

"Fermi-L ̈owdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional," was published online, 10-16-2019, in Journal of Chemical Physics (Vol.151, Issue 15).

Available via the link below,
https://doi.org/10.1063/1.5120532
DOI: 10.1063/1.5120532

FLOSIC Hands On



Using Lonestar5 in TACC

There are currently issues using Intel compilers in Lonestar5, so only GNU compilers can be used.

Follow this instructions for using Lonestar5 (using FLOSIC code as example):

Electronic Structure Lab in 2019

Paper
Importance of self-interaction-error removal in density functional calculations on water cluster anions
Jorge Alberto Vargas Tellez, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar Jackson and Rajendra Zope
Phys. Chem. Chem. Phys., 2020, Accepted

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, and John P. Perdew
J. Chem. Phys. 151, 214108 (2019)

Bug Report Template

Miscommunication is one of the reasons why software development delays. Accuracy and clarity are the two important qualities in communication, and this is also true in reporting a bug found in NRLMOL/FLOSIC code. The below is the template for reporting a bug.

Bug Report Template
====================

Bug ID:

Bug Name:

Submit Date:
Reporter:

HPC job script example

#/bin/bash
#BSUB -n 12 # Number of cores you are requesting
#BSUB -R "span[ptile=12]" # An option to group together cores per node
#BSUB -W 240:00 # Wall time
#BSUB -q medium_priority # Queue partition
#BSUB -e error.%J.dat # Name of error file
#BSUB -o output.%J.dat # Name of screen out file

touch FODSCFONLY
/shared/mpi/bin/mpirun -np 12 ./nrlmol_exe > print.1

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