Electronic Structure Lab

General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Our LSIC project is on the US Dept. of Energy science highlights
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Electronic structure research group team
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Electronic structure research team (2020)
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Water cluster anions: assessing the effect of self-interaction errors in negatively charged water molecules. Journal cover.
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Multi-chromophoric organic heptad antenna
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Fermi-Löwdin orbital self-interaction correction (FLOSIC) center. One of several Computational Chemical Sciences Centers funded by the US Department of Energy.
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Local self-interaction correction: the modification to PZSIC to improve the performance of SIC calculations. JCP Editors’ Choice 2019.

Self-interaction error and binding energies of water cluster on PNAS

May 11, 2020

Article, "Self-interaction error overbinds water clusters but cancels in structural energy differences," was published on PNAS. This work show that the hydrogen bond binding energies of water clusters are improved with a removal of self-interaction error, while keeping the correct isomer energy ordering.

https://doi.org/10.1073/pnas.1921258117
Link to the article

The SOSIC article accepted for publication in the Journal of Chemical Physics

April 10, 2020

The article, "Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions," is accepted to Journal of Chemical Physics for publication. This article includes our orbital scaling (OSIC) and selective-orbital scaling (SOSIC) work using the FLOSIC implementation.

Picture: iso-orbital indicator used in the OSIC/SOSIC method to identify the different regions in benzene molecule.

Congratulations!

Electronic Structure Lab work highlighted by Department of Energy

image courtesy of Central Michigan University

Current work by the lab has been highlighted in a publication by the Department of Energy with the title: "Resolving the Self-Interaction Correction Paradox in Molecular Modeling"

Link to the article can be found here.

Water Cluster Anion Work is on the PCCP Cover

Our recent work of water cluster anion was featured on the journal cover art.

Physical Chemistry Chemical Physics 21 February 2020, Issue 7

Link to the article

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-Löwdin 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):

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