“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

“Self-consistent implementation of locally scaled self-interaction-correction method”: we explain the self-consistent implementation of local self-interaction correction method in the FLOSIC code in this article.
https://doi.org/10.1063/5.0130436

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…

After the code is cloned from github, you need to modify the arch.make file in the main directory in order to point the Makefile to where libtorch is installed.

To build the library, go to the “build” directory and run the Makefile there. This will create the libnxc.so file, this is the library.

When you build your code you need to add the following compilation and linking lines in the Makefile:
-L/path_to_where_libnxc.so_file_resides
-lnxc

Once the program compiles, the LD_LIBRARY_PATH environment variable needs to be modified to add the path to where the libnxc.so file is located. To test if this is the case, run the ldd command on the compiled binary of dftsw

ldd dftsw

It should list the libraries the binary is using and their locations, if libnxc is not found then the following command should fix it.

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path_to_where_libnxc.so_resides

In the case of spin unpolarized systems with GGA, XC_POLARIZED Ec[, , , , ] (where ) is equivalent of XC_UNPOLARIZED Ec[, ].

is twice the and is four times the .
For meta-GGAs, add in Ec[,,].

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.

The published article is found here: https://aip.scitation.org/doi/10.1063/5.0070893

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).

CuO- has been energy optimized through FOD geometry optimization and orbitals have been plotted with isovalue 0.005 in jmol.

Energy optimized FODs of CuO-.

Orbital 1 FLO and FO

Orbital 2 FLO and FO

Orbital 3 FLO and FO

Orbital 4 FLO and FO

Orbital 5 FLO and FO

Orbital 6 FLO and FO

Orbital 7 FLO and FO

Orbital 8 FLO and FO

Orbital 9 FLO and FO

Orbital 10 FLO and FO

Orbital 11 FLO and FO

Orbital 12 FLO and FO

Orbital 13 FLO and FO

Orbital 14 FLO and FO

Orbital 15 FLO and FO

Orbital 16 FLO and FO

Orbital 17 FLO and FO

Orbital 18 FLO and FO

Orbital 19 FLO and FO

We wish the best of luck on his future endeavor.

Preprint version of this article is available on arXiv: https://arxiv.org/abs/2107.13631

The article to be appear on the Journal of Chemical Physics.

Published article: https://aip.scitation.org/doi/full/10.1063/5.0056561

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

Congratulations!!

Electronic Structure Lab member Carlos Diaz had his graduation ceremony to award his PhD.

Congratulations Dr. Diaz!!

The published article is available at https://journals.aps.org/pra/abstract/10.1103/PhysRevA.103.042811

Our recent work, “Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations,” is published on Journal of Chemical Physics. In this article, we studied the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes with self-interaction correction methods. PZSIC has a tendency to overcorrect polarizabilities whereas LSIC (with quasi-self-consistency) brings the theoretical prediction closer to coupled-cluster single and double values.

The link to the published work is here: https://aip.scitation.org/doi/10.1063/5.0041265

Link to the article: https://doi.org/10.1063/5.0031341

Congratulations, Carlos!

About SPARC-X project:
https://www.sparc-x.com/
SPARC: https://github.com/SPARC-X/SPARC
M-SPARC: https://github.com/SPARC-X/M-SPARC

Article, “Local self-interaction correction method with a simple scaling factor” was accepted to Physical Chemistry Chemical Physics (PCCP) on December 23rd, 2020. The accepted article is available at https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp06282k/unauth…

In this work, we explore the local-scaling self-interaction correction (LSIC) method using a ratio of orbital and total density as a simple scaling factor. Similarly to the original LSIC, this approach gives a better performance than PZSIC. The simple scaling factor also provides a good description of binding energies of weakly bonded water clusters.

Update:
The article was published on Oct 22, 2020.
https://doi.org/10.1063/5.0025601

04-Oct-2020

The article, “Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods” was accepted to Journal of Chemical Physics for publication.

The preprint version of the article is uploaded to arXiv: link-to-arXiv.

In this work, we applied self-interaction correction on the water cluster polarizability calculations and found that removing SIE using PZ-SIC correctly reduces the DFA polarizabilities but overcorrects. We also applied quasi-SCF implementation of local-SIC (LSIC), and LSIC-LSDA and -PBE predict polarizability as accurate or better than GW level of theory. For more details, check out the article.

The article “Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA” (SIC-rSCAN paper) is accepted for publication in Physical Chemistry Chemical Physics today. This work assesses the performance of the rSCAN functional when self-interaction correction is applied.

Accepted manuscript: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02717k/unauth…

Good work!

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

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.

The published article is available here.

Congratulations!

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.