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.
JPCA Supplementary Cover: Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants

https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10354

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.
Study of water polarizability (article published on J. Chem. Phys.)

https://doi.org/10.1063/5.0025601

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

https://science.osti.gov/bes/Highlights/2020/BES-2020-03-e

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.

https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06106a

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.

https://flosic.org/

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.

https://aip.scitation.org/doi/10.1063/1.5129533

Two SIC articles accepted for publication

Submitted by yyamamoto on Sat, 01/28/2023 - 23:38

Two articles from the electronic structure research lab are accepted for publication on the Journal of Chemical Physics this month.

"Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study": this article investigates the effect of self-interaction errors on spin crossover (SCO) systems.
https://doi.org/10.1063/5.0133999

Loading modules in jakar

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Submitted by admin on Wed, 11/30/2022 - 14:51

When using mathematical libraries in jakar.utep.edu use the spyder module system to list and load modules

Once logged into jakar type the following command:

$ module spider
and you will see the installed library modules for openblas and scalapack.
(see image)
You can load these module with:
$ module load openblas scalapack

When you submit the job put it in the submit script.

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Installing libnxc

lbasurto's picture
Submitted by lbasurto on Fri, 04/22/2022 - 16:17

This covers how to install Libnxc, a library that contains Machine Learned functionals to be used in DFT codes developed by Marivi Fernandez and Sebastian Dick, available in github https://github.com/semodi/libnxc

In order to use the library, the libtorch library from Pytorch is needed, it can be obtained here https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with...

Neuralxc installation

lbasurto's picture
Submitted by lbasurto on Fri, 04/22/2022 - 16:03

In order to install neuralxc, a python virtual environment must be used. This ensures compatibility with the application and the versions of the python binary and other dependent applications (scikit-learn,pytorch,ase, etc). The virtual environment must be installed with python version 3.6 from the /usr/bin folder.
The command to create the virtual environment is:
virtualenv -p=/usr/bin/python3.6 virtual_env_name
where virtual_env_name is the name given to the virtual environment (a directory is created with that name).

Note about libxc/libnxc unpolarized functional

Submitted by yyamamoto on Fri, 04/15/2022 - 13:16

In a libxc or libnxc correlation functional, the current dftsw implementation always uses the functional in spin polarized form in calculations.

In the case of spin unpolarized systems with GGA, XC_POLARIZED Ec[$\rho_\uparrow$, $\rho_\downarrow$, $\sigma_{\uparrow\uparrow}$, $\sigma_{\uparrow\downarrow}$, $\sigma_{\downarrow\downarrow}$] (where $\rho_\downarrow = \rho_\uparrow$) is equivalent of XC_UNPOLARIZED Ec[$\rho_{tot}$, $\sigma_{tot}$].

Barrier height article published in Journal of Chemical Physics

Submitted by yyamamoto on Mon, 02/14/2022 - 13:35

The barrier height article is published in the Journal of Chemical Physics on January 6th, 2022. In this article, we studied PZSIC and LSIC performances on a large barrier height database set (BH76 set). The effects of self-interaction correction were investigated. Significant density-driven errors are found in the BH76 set of reactions, but we found the energy corrections due to SIC are equal to much larger than corrections stemming from densities.

Plot of Fermi orbitals and Fermi Lowdin orbitals

Submitted by sromero on Mon, 11/22/2021 - 14:48



There has been questions about how different are Fermi orbitals (FO) from Fermi Lowdin orbitals (FLO).

In this short article, it is presented CuO- orbitals for FOs and FLOs, as well as its Fermi orbital descriptors (FODs).

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Density-consistent effective potential (DCEP) method article accepted for publication

Submitted by yyamamoto on Sat, 07/31/2021 - 21:41

2021-7-27:
Our recent work titled "Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method" is accepted for publication on the Journal of Chemical Physics.

Past lab member, Zack Buschmann, now works at SLAC National Accelerator Laboratory

Submitted by yyamamoto on Sat, 07/31/2021 - 21:32

ES lab past group member, Zack Buschmann, started his job at SLAC National Accelerator Laboratory. SLAC National Accelerator Laboratory, originally named Stanford Linear Accelerator Center founded in 1962, is a national lab operated by Stanford University. SLAC's accelerator is 3.2 kilometers long making it the longest linear accelerator in the world. For more information, see https://www6.slac.stanford.edu/.

We wish the best of luck on his future endeavor.

Zack's MS thesis named best in College of Science

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Submitted by admin on Sat, 05/15/2021 - 14:21

Electronic Structure Lab member Zack Buschmann's MS thesis was named best in the College of Science

Congratulations!!

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