Talks

Mean-field Hamiltonian within the Fermi-Lowdin Orbital Self-interaction Correction Formalism, T. Baruah, 2022 ACS Spring Meeting, San Diego, CA, Thur. March 25, 2022. (Invited)
 
Multiple role of frequency-dependent model kernels beyond the random phase approximation: Static correlation, charge density wave and optical absorption, A. Ruzsinszky, 2022 ACS Spring Meeting, San Diego, CA, Mon. March 21, 2022. (Invited)
 
Correcting self-interactin errors in transition metal complexes using the Fermi-Lowdin self-interaction correction, K. A. Jackson, 2022 ACS Spring Meeting, San Diego, CA, Mon. March 21, 2022. (Invited)

Magnetic Exchange Couplings from approximate perturbation theory, J. E. Peralta and L. Aebersold, 2022 ACS Spring Meeting, San Diego, CA, Mon. March 21, 2022. (Invited)
 
A novel pathway from DFT to CI, Jose G. B. Flores, Alexander I. Johnson, Mark R. Pederson, Kushantha Withanage, Koblar A. Jackson, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022
 
Bond length alternation of pi-conjugated polymers predicted by the Fermi-Lowdin orbital self-interaction correction, Duyen B. Nguyen, Koblar A. Jackson, and Juan E. Peralta, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022.
 
Hyperfine Interactions for Small Molecules using Fermi-Lowdin Orbital based self-interaction corrected DFT, Anri Karanovich, Koblar A. Jackson, and Kyungwha Park, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022
 
Lobedness, complex orbitals, and the self-interaction energies of multiple bonds.  Puskar Bhattarai, Kushantha Withanage, Juan E. Peralta, Mark R. Pederson, Koblar A. Jackson, and John P. Perdew, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022
 
Complex Fermi-Lowdin orbitals for Perdew-Zunger self-interaction correction, Kushantha Withanage, Alexander I. Johnson, Koblar A. Jackson, and Mark R. Pederson, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022.
 
The Fermi-Lowdin self-interaction correction for spin transition systems, Shiqi Ruan, Koblar A. Jackson, Juan E. Peralta, and Adrienn Ruzsinszky, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022.
 
FLO-SIC and f-electron Systems, Alexander I. Johnson and Mark R. Pederson, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022.
 
Density-corrected SCAN Meta-GGA, John P. Perdew, 2022 APS March Meeting, Chicago, IL, Tues. March 15, 2022. (Invited).

Modeling the Reactivity of Open Metal Sites in Metal Organic Frameworks for Olefin Paraffin Separation. Lin Li, Mona Mohamed, Yahui Yang, Sen Zhang, Kushantha Withanage, Juan Peralta, Koblar A. Jackson, Götz Veser, Nathaniel Rosi, and J. Karl Johnson, American Institue of Chemical Engineering Meeting, Orlando, Florida, Nov. 10 – 14, 2019.

The FLO-SIC route to self-interaction free DFT, Juan E. Peralta, Current Topics in Theoretical and Computational Chemistry, Quito, Ecuador, July 1-5, 2019.

Towards practical self-interaction free DFT: The FLO-SIC Approach, Juan E. Peralta, 18th International Conference on Density-Functional Theory and its Applications, Alicante, Spain, July 22-26, 2019.

Self-interaction effects in molecular dissociation curves. K. A. Jackson, A. Johnson, J. E. Peralta, and K. Sharkas, APS March Meeting, Boston, MA, March 3-8, 2019.

Self-interaction-corrected polarizabilities of free atoms and their ions. K. P. K. Withanage, S. Akter, C. Shahi, T. Baruah, R. Zope. J. P. Perdew, J. E. Peralta, and K. A. Jackson, APS March Meeting, Boston, MA, March 3-8, 2019.

Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetism and self-interaction, J. E. Peralta, R. P. Joshi, K. Trepte, and K. A. Jackson, APS March Meeting, Boston, MA, March 3-8, 2019.

Self-interaction error free magnetic exchange couplings: LSDA vs PBE vs SCAN, R. P. Joshi, K. A. Jackson, and J. E. Peralta, APS March Meeting, Boston, MA, March 3-8, 2019.

Is self-interaction corrected density functional theory straying from the path toward the exact functional? S. Schwalbe, T. Hahn, J. Kortus, K. Trepte, and K. A. Jackson, APS March Meeting, Boston, MA, March 3-8, 2019.

Benchmarking progress toward self-interaction-free density functional theory with the FLO-SIC method , Koblar Jackson, seminar for the Chemical Theory Center, University of Minnesota, Oct. 2018.

Improved spin-ground states and molecular magnetism in FLO-SIC. K. Trepte, S. Schwalbe, J. Kortus, R. P. Joshi, and K. A. Jackson, 9th Joint European Magnetic Symposia (JEMS) Conference 2018, Mainz, Germany, Sept. 3 – 8, 2018.

Analytical atomic gradients in Fermi-Lowdin orbital self-interaction correction. Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Kushantha P. K. Withanage, Juan E. Peralta, and Koblar A. Jackson, Midwest Theoretical Chemistry Conference, Chicago, IL June 23, 2018.

Comparison between FLOSIC and traditional SIC. Kushantha P. K. Withanage, Kai Trepte, Koblar A. Jackson, and Juan E. Peralta, Midwest Theoretical Chemistry Conference, Chicago, IL June 23, 2018.

Magnetic Exchange Couplings from Density Functional Theory without Self-Interaction, Juan E. Peralta, Rajendra P. Joshi, Kai Trepte and Koblar A. Jackson, 8th North America-Greece-Cyprus Workshop on Paramagnetic Materials, Mystras, Greece, June 2018.

Towards chemical accuracy: Fermi-Löwdin orbital self-interaction corrected density functional theory, Torsten Hahn, Sebastian Schwalbe, Kai Trepte, Koblar Jackson, and Jens Kortus, APS March Meeting, Los Angeles, CA, March 2018

Magnetic Exchange Couplings from Fermi-Löwdin Orbital Self-interaction Corrected Calculations, Rajendra Joshi, Kushantha Withanage, Kai Trepte, Koblar A. Jackson, and Juan E. Peralta, APS March Meeting, Los Angeles, CA, March 2018

On the question of the total energy in FLO-SIC calculations, Kushantha Withanage, Kai Trepte, Juan E. Peralta, and Koblar A. Jackson, APS March Meeting, Los Angeles, CA, March 2018

FLO-SIC atomic orbital energies, Kai Trepte, Kushantha Withanage, Der-You Kao, Juan E. Peralta, and Koblar A. Jackson, APS March Meeting, Los Angeles, CA, March 2018

Atomic forces in Fermi-Löwdin Local Orbital Self-interaction Correction Calculations, Koblar Jackson, Kai Trepte, Kushantha Withanage, Der-You Kao, and Juan E. Peralta, APS March Meeting, Los Angeles, CA, March 2018

FLOSIC: Efficient density functional calculations without self-interaction, Koblar Jackson, NSF Materials Genome Initiative PI Meeting, College Park Maryland, March 2018.

FLOSIC: Efficient density functional calculations without self-interaction, Koblar Jackson, Dept. of Energy CTC PI meeting, Gaithersburg, Maryland, May 2018

Tunna Baruah, Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Carlos Diaz, Molecular properties with DFT and beyond, Dept. of Energy CTC PI meeting, Gaithersburg, Maryland, May 2018

Koblar Jackson, FLOSIC: Efficient density functional calculations without self-interaction, XXX IUPAP Conference on Computational Physics, CCP2018, Davis, CA, Aug. 2018.

Catalytic Hydrogenation of Carbon Dioxide in Functionalized Metal Organic Frameworks, L. Li, J. Ye, and J.K. Johnson, 2017 AIChE Annual Meeting, November 2, 2017, Minneapolis, MN.

Modeling the Reactivity of Open Metal Sites in MFU-4l: Search for Self-interaction Free DFT Calculations, L. Li, M. Mahmoud, Y. Yang, S. Zhang, G. Veser, N. Rosi, and J. K. Johnson, 2018 Pittsburgh-Cleveland Catalysis Annual Meeting, June 8, 2018, Pittsburgh, PA.

Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway and Uncertainty, Sen Zheng, Lin Li, Jonathan Ruffley, J. Karl Johnson, 2018 Pittsburgh-Cleveland Catalysis Annual Meeting, Pittsburgh PA, 8 June 2018

Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway and Uncertainty, Lin Li, Sen Zheng, Karl Johnson, Foundations of Molecular Modeling (FOMMS), Delavan, WI, July 2018 .

Computational Catalysis in Complex Environments, J. Karl Johnson, Lin Li, Jingyun Ye, Nguyen Vo, Abhishek Bahusetty, Daniel Lambrecht, ACS Fall National Meeting, Washington DC, August 2017

The Effect of Topology of Lewis Pair Functionalized Metal Organic Framework on CO2 adsorption and Hydrogenation, L. Li, J. Ye, and J. K. Johnson, 2017 International Pittsburgh Coal Conference (PCC), September 8, 2017, Pittsburgh, PA.