News
Check out our latest news
- July 2025
- Our paper "Determining the N-representability of Transition Reduced Density Matrices" by G. E. Massaccesi, P. Capuzzi, O. Oña, L. Lain, A. Torre, J. E. Peralta, and D. Alcoba was accepted in J. Chem. Phys.. Congratulations!
- June 2025
- Javon and Kasey presented posters at the ESW25 in El Paso, TX.
- March 2025
- Our paper "The Electron Localization Function and the Chemical Interpretation of Fermi Orbital Descriptors in Fermi-Löwdin Self-Interaction Correction Calculations" by D. Nguyen, C. Cardenas, J. Lira, J. P. Perdew, K. A. Jackson, and J. E. Peralta was accepted in J. Chem. Phys.. Congratulations Duyen!
- January 2025
- Our paper "Molecular Aharonov-Bohm-type Interferometers Based on Porphyrin Nanorings" by C. Y. Cheng, G. Harari, I. Rončević, J. E. Peralta, H. L. Anderson, A. M. Wibowo-Teale, and O. Hod was accepted in Chem. Sci.. Congratulations to all!
- October 2024
- Our paper "Determining the N-representability of a reduced density matrix via unitary evolution and stochastic sampling" by G. E. Massaccesi, O. B. Oña, P. Capuzzi, J. I. Melo, L. Lain, A. Torre, J. E. Peralta, D. R. Alcoba, and G. E. Scuseria was accepted in J. Chem. Theory Comput.. Congratulations to all!
- September 2024
- JEP to give an invited colloquium at Michigan Tech University.
- July 2024
- Our paper "Generalized spin in the variance-based wave function optimization method within the doubly occupied configuration interaction framework " by D. R. Alcoba, L. Lain, A. Torre, T. R. Ayala, O. B. Oña, G. E. Massaccesi, J. E. Peralta, and J. I. Melo was accepted in J. Phys. Chem. A. Congratulations to all!
- June 2024
- Our paper "DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction" by J. E. Peralta, V. Barone, J. I. Melo, D. R. Alcoba, G. E. Massaccesi, L. Lain, A. Torre, O. B. Oña was accepted in J. Phys. Chem. A. Congratulations to all!
- April 2024
- JEP to give an invited talk at the 2024 NAGC meeting in Protaras, Cyprus.
- March 2024
- JEP to give an invited virtual colloquium at the QuNB group (University of New Brunswick, Canada).
- March 2024
- Our paper "The rise and fall of stretched bond errors: Extending analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA" by Y. Singh, J. E. Peralta, and K. A. Jackson was accepted in J. Chem. Phys.. Congratulations Yash!
- December 2023
- Our paper "Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method " by D. B. Nguyen, K. A. Jackson, and J. E. Peralta was accepted in J. Chem. Phys.. Congratulations Duyen!
- November 2023
- Our paper "Generalized Spin σ-SCF Method" by O. B. Oña, G. E. Massaccesi, J. I.Melo, A. Torre, L. Lain, D. R. Alcoba, and J. E. Peralta was accepted in J. Chem. Phys.. Congratulations!
- September 2023
- Our paper "Use of FLOSIC for Understanding Anion-solvent Interactions" by M. R. Pederson, K. P. K. Withanage, Z. Hooshmand, A. I. Johnson, T. Baruah, Y. Yamamoto, R. R. Zope, D-Y. Kao, P. B. Shukla, J. K. Johnson, J. E. Peralta and K. A. Jackson was accepted in J. Chem. Phys.. Congratulations!
- August 2023
- Our paper "Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Densiy Functional Theory" by A. Oz, A. Nitzan, O. Hod, and J. E. Peralta, was accepted in J. Chem. Theory Comput.. Congratulations!
- July 2023
- Thanks NSF for the new support with BSF-Tel Aviv University in collaboration with Oded Hod.
- July 2023
- Our paper "Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Di-nuclear Transition Metal Complexes" by H. C. Fitzhugh, J. W. Furness, M. R. Pederson, J. E. Peralta, and J. Sun, was accepted in J. Chem. Theory Comput.. Congratulations!
- July 2023
- Our paper "Structural and Magnetic Analysis of a Family of Structurally Related Iron(III)-oxo Clusters of Metal Nuclearity Fe8, Fe12Ca4, and Fe12La4" by A. P. Singh, C. L. Brantley, K. H. K. Lee, K. A. Abboud, J. E. Peralta, and G. Christou, was accepted in Chemistry. Congratulations!
- June 2023
- JEP to give a talk at the ICQC 2023, Bratislava, Slovakia.
- June 2023
- JEP to give an invited talk at the '50 Years of Density Functional Theory, the Workhorse for Material and Molecular Computation, in celebration of John Perdew', New Orleans, LA.
- February 2023
- Duyen and Lucas presented posters at the 62nd Sanibel Symposium.
- Congratulations Duyen for winning the IBM-Zener award!
LinkedIn
- February 2023
- JEP to give an invited talk at the 62nd Sanibel Symposium.
- January 2023
- Our paper "Density Matrix Implementation of the Fermi-Löwdin Orbital Self-interaction Correction Method" by J. I. Melo, M. R. Pederson, and J. E. Peralta was accepted in J. Phys. Chem. A. Congratulations!
- October 2022
- Our paper "Synthesis, structure, and magnetic properties of an Fe36 dimethylarsinate cluster: the largest ‘ferric wheel'" by K. H. K. Lee, L. Aebersold, J. E. Peralta, K. Abboud, and G. Christou was accepted in Inorg. Chem. Congratulations to all the authors!
- October 2022
- JEP to give an invited talk at the Physics Department, Tulane University.
- September 2022
- Our paper "Validation of the Green’s Function Approximation for the Calculation of Magnetic Exchange Couplings" by Lucas E. Aebersold, Ashlyn R. Hale, George Christou, and Juan E. Peralta was accepted in J. Phys. Chem A Congratulations Lucas!
- July 2022
- Our paper "Accelerating the Discovery of Battery Electrode Materials through Data Mining and Deep Learning Models" by I. A. Moses, V. Barone, and J. E. Peralta was accepted in J. Power Sources Congratulations Isaiah!
- June 2022
- Our paper "Analysis of spin frustration in an FeIII7 cluster using a combination of computational, experimental, and magnetostructural correlation methods" by A. R. Hale, L. E. Aebersold, J. E. Peralta, D. Foguet-Albiol, K. A. Abboud, and G. Christou was accepted in Polyhedron
- June 2022
- Our paper "Magnetic Control over the Fundamental Structure of Atomic Wires" by S. Chakrabarti, A. Vilan, G. Deutch, A. Oz, O. Hod, J. E. Peralta and O. Tal was accepted in Nat. Commun.
- June 2022
- Our paper "Magnetic Properties of High Nuclearity Fex-oxo (x = 7, 22, 24) Clusters Analyzed by a Multi-Pronged Experimental, Computational, and Magnetostructural Correlation Approach" by A. Hale, M. Lott, J. E. Peralta, D. Foguet-Albiol, K. Abboud, and G. Christou was accepted in Inorg. Chem.
- June 2022
- Our paper "Atomic Structure and Mott Nature of the Insulating Charge Density Wave Phase of 1T-TaS2" by V. Petkov, J. E. Peralta, B. Aoun and Y. Ren was accepted in J. Phys. Condens. Matter.
- June 2022
- Duyen and Lucas presented at the 52nd Midwest Theoretical Chemistry Conference in Columbus, OH.
- May 2022
- JEP to give an invited talk at the 2022 NAGC meeting, Ayia Napa, Cyprus.
- May 2022
- Duyen and Lucas presented at the 2022 MAGNA meeting, Gainesville, FL.
- February 2022
- Our paper "Study of self-interaction errors in density-functional calculations of magnetic exchange coupling constants using three self-interaction-correction methods" by P. Mishra, Y. Yamamoto, P.-H. Chang, D. Nguyen, J. E. Peralta, T. Baruah, and R. Zope was accepted in J. Phys. Chem. A,
Congratulations to all the authors!
- March 2022
- Duyen, Lucas, and Puskar to present at the APS march meeting in Chicago.
- February 2022
- Our paper "Fermi-Löwdin Orbital Self-Interaction Correction of Adsorption Energies on Transition Metal Ions" by Kushantha P. K. Withanage, Kamal Sharkas,J. Karl Johnson, John P. Perdew, Juan E. Peralta, and Koblar A. Jackson was accepted in J. Chem. Phys.,
Congratulations to all the authors!
- March 2022
- JEP to give an invited talk at the ACS meeting in San Diego, CA (session: New Quantum Solutions for Quantum Systems and Devices).
- September 2021
- JEP to give an invited talk at the University of Texas, El Paso.
- September 2021
- JEP to give a virtual invited talk at the 2021 ICCMSE (Heraklion, Crete).
- August 2021
- Our paper "How well do self-interaction corrections repair the over-estimation of molecular polarizabilities in density functional calculations?" by S. Akter, J. A. Vargas, K. Sharkas, J. E. Peralta, K. A. Jackson, T. Baruah, and R. R. Zope was accepted in Phys, Chem. Chem. Phys,
Congratulations to all the authors!
- August 2021
- Our paper "Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method" by D. B. Nguyen, M. R. Pederson, J. P. Perdew, K. A. Jackson, and J. E. Peralta was accepted in
Chem. Phys, Lett.
Congratulations Duyen!
- July 2021
- Thanks DoE for the continued support of the FLOSIC Center! Check out the local news article in the Morning Sun.
- December 2020
- Our paper "Density-related properties from self-interaction corrected density functional theory calculations" by K. Withanage, P. Bhattarai, J. E. Peralta, R. Zope, T. Baruah, J. P. Perdew, and K. A. Jackson was accepted in
J. Chem. Phys.
Congratulations to all the authors!
- December 2020
- JEP to give a virtual invited talk at the University of Chile.
- December 2020
- Our paper "Iron(III)–Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies" by K. H. K. Lee, J. E. Peralta, K. A. Abboud, and G. Christou was published in
Inorg. Chem.
Congratulations to all the authors!
- June 2020
- Thanks DoE for the continued support!
- May 2020
- Our collaboration paper "A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation" by
P. Bhattarai1, K. Wagle, C. Shahi, Y. Yamamoto, S. Romero, B. Santra, R. R. Zope, J. E. Peralta, K. A. Jackson, and J. P. Perdew was published in
J. Chem. Phys.
Congratulations to all the authors!
- March 2020
- Our paper "Self-interaction error overbinds water clusters but cancels in structural energy differences" by
K. Sharkas, K. Wagle, B. Santra, S. Akter, R. R. Zope, T. Baruah, K. A. Jackson, J. P. Perdew, and J. E. Peralta was accepted in
Proc. Natl. Acad. Sci. U.S.A.
Congratulations to all the authors!
- March 2020
- Kamal, Kai, and Kushantha to give talks at the 2020 APS march meeting in Denver, CO (canceled due to Covid-19).
- February 2020
- JEP to give an invited talk at the 2020 MAGNA conference, St. Simons Island, GA.
People
It's all about people. These are the guys that collaborate with me at CMU:
Kashinath came from India as a post-doc to work on electron transport.
Kashinath
Duyen came from Vietnam to join our SAM PhD program.
Duyen
Angel is a Physics MS student from Mexico/California working on FLOSIC projects.
Angel
Yash is a post-doc working on FLOSIC developement.
Yash
Javon is an undergraduate student working on magnetic projects.
Javon
Jeronimo is a post-doc that came from Peru to work on magnetic projects.
Jeronimo
Alan has been at CMU since 1992. He is the lead PI in the FLOSIC grant. Alan knows everything.
Alan
This is me. I was born and raised in Buenos Aires. The wind brought me here in 2007.
Juan
