Local Spin Spin Rotations Machine Learning Battery Voltages Pt chains FLOSIC DLvN Magnetic Molecules Spin Dynamics with TDDFT Make FLOSIC Great Again

This page contains information about our computational electronic structure work here at CMU

Areas of research

There are several opportunities for undergraduate and graduate students, especially if they are good with computers and quantum mechanics. Just contact me.

FLOSIC

We use a new computational method to remove evil self-interaction from DFT. This is a large colaboration with UTEP, Temple, Florida, and Pittsburg.

Electron Transport

We are interested in modeling electron transport phenomena, ideally including spin. With Oded Hod from Tel-aviv.

Magnetic Properties

We are always interested in modeling molecular and nano-scale magnetism. We work with several great people, including a team from Buenos Aires.

Other

We transform espressos into great science. For more information check the "news" section.

Useful Links

CMU physics CMU SAM CMU main ORCID Google scholar ResearchGate Web of Science Scopus OverLeaf Gaussian FLOSIC github MSU HPCC Vero

News

Check out our latest news

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:

Duyen came from Vietnam to join our SAM PhD program.

Duyen
Duyen

Angel is a Physics MS student from Mexico/California working on FLOSIC projects.

Angel-Emilio Villegas Sanchez
Angel

Yash is a post-doc working on FLOSIC developement.

Yashpal Singh
Yash

Lucas is a Postdoc working on the development of methods to calculate magnetic properties.

Lucas Aebersold
Lucas

Alegrandro is a Postdoc working on FLOSIC development.

Alejandro Garza
Alejandro

Alan has been at CMU since 1992. He is the lead PI in the FLOSIC grant. Alan knows everything.

Alan Jackson
Alan

This is me. I was born and raised in Buenos Aires. The wind brought me here in 2007.

Juan Peralta
Juan

juan.peralta _at_ cmich.edu

Best ways to get here: MBS airport + 00:45 drive; DTW airport + 2:20 drive; GRR airport + 1:50 drive; LAN airport + 1:10 drive.
Copyright © 2018 Juan E. Peralta