Local Spin Spin Rotations Machine Learning Battery Voltages FLOSIC 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.

Elecron 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 magnetism at the molecular and nano-scale levels. 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 OverLeaf Gaussian FLOSIC github MSU HPCC Vero

News

Check out our latest news

May 2022
JEP to give an invited talk at the 2022 NAGC meeting, Ayia Napa, Cyprus.
May 2022
Duyen, Lucas, and JEP to present work 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.
June 2022
JEP to give an invited talk at the 10th Triennial Conference on Molecular Quantum Mechanics, Blacksburg, VA.
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.
December 2019
Our paper "Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms" by O. B. Oña, D. R. Alcoba, G. E. Massaccesi, A. Torre, L. Lain, J. I. Melo, J. M. Oliva-Enriche, and J. E. Peralta was accepted in Polyhedron Congratulations to all the authors!
November 2019
JEP to give a virtual invited talk at the VIII Workshop on Novel Methods for Electronic Structure Calculations, La Plata, Argentina.
November 2019
Our collaboration paper "A step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction" by R. Zope, Y. Yamamoto, C. Diaz, T. Baruah, J. E. Peralta, K. A. Jackson, B. Santra, and J. P. Perdew was accepted in J. Chem. Phys. Congratulations to the authors!
November 2019
JEP to give an invited talk at Oakland University, Michigan.
October 2019
Our paper "Accuracy of Density Functional Theory Methods for the Calculation of Magnetic Exchange Couplings in Binuclear Iron(III) Complexes" by R. P. Joshi, J. J. Phillips, K. J. Mitchell, G. Christou, K. A. Jackson, and J. E. Peralta was accepted in Polyhedron Congratulations to Rajendra, Jordan, and Kylie, who started this project long ago!
October 2019
Our collaboration paper "Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values" by A. P. Singh, R. P. Joshi, K. A. Abboud, J. E. Peralta, and G. Christou was accepted in Polyhedron Congratulations to all the authors!
October 2019
Our paper "The effect of self-interaction error on electrostatic dipoles calculated using density functional theory" by A. Johnson, K. Withanage, K. Sharkas, Y. Yamamoto, T. Baruah, R. Zope, J. E. Peralta, and K. A. Jackson was accepted in J. Chem. Phys. Congratulations Alex!
September 2019
JEP to give an invited talk at the Workshop: Quo vadis Self-Interaction Correction? in Freiberg, Germany.
August 2019
Our collaboration paper "Interpretation and automatic generation of Fermi-orbital descriptors" was accepted in J. Comput. Chem. Congratulations to all the authors: S. Schwalbe, K. Trepte, L. Fiedler, A. I. Johnson, J. Kraus, T. Hahn, J. E. Peralta, K. A. Jackson, and J. Kortus
July 2019
Dr. Rajendra Joshi graduated and he is movig to PNNL as a post-doctoral researcher. Congratualtions and farewell, Rajendra!
July 2019
JEP to give an invited talk at the 18th International Conference on Density Functional Theory and its Applications in Alicante, Spain.
June 2019
Our paper "Self-interaction-free Electric Dipole Polarizabilities for Atoms and their Ions Using the Fermi-Löwdin Self-interaction Correction" by K. P. K. Withanage, S. Akther,C. Shahi, R. P. Joshi, C. Díaz, Y. Yamamoto, R. Zope, T. Baruah, J. P. Perdew, J. E. Peralta, and K. A. Jackson was published in Phys. Rev. A Congratulations Kushantha!
June 2019
JEP to give an invited talk and lecture at the Current Topict in Theoretical Chemistry in Universidad San Francisco de Quito, Ecuador.
April 2019
Our paper "Machine Learning the Voltage of Electrode Materials in Metal-ion Batteries" by R. Joshi, J. Eickholt, L. Li, M. Fornari, V. Barone, and J. E. Peralta was accepted in ACS Applied Materials & Interfaces Congratulations Rajendra! Check your voltage here
April 2019
Our paper "Comment: “Additional Insights between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT" was accepted in J. Phys. Chem. A Congratulations to all the authors: K. A. Jackson, K. P. Withanage, and J. E. Peralta.
April 2019
Our collaboration paper "Stretched or noded orbital densities and self-interaction correction in density functional theory " was accepted in J. Chem. Phys. Congratulations to all the authors: Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwallbe, Torsten Hahn, Jens Kortus, Koblar Jackson, Juan Peralta, Kai Trepte, Susi Lehtola, Niraj Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, and John Perdew
March 2019
Rajendra, Kushantha, Kai, and Alex presented their awesome work at the APS March meeting in Boston.
March 2019
JEP to give an invited talk at APS march meeting in Boston.
February 2019
JEP to give an invited talk at the University of South Dakota.
February 2019
Our paper "Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction" was accepted in J. Phys. Conf. Ser. Congratulations to all the authors: K. A. Jackson, J. E. Peralta, R. P. Joshi, K. P. Withanage, K. Trepte, K. Sharkas and A. I. Johnson.
January 2019
Our paper "Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands" was accepted in Inorg. Chem. Congratulations to all the authors: Ofelia Oña, Diego Alcoba, Gustavo Massaccesi, Alicia Torre, Luis Lain, Juan Melo, and Josep Oliva-Enrich.

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

Puskar is a Postdoc working on FLOSIC.

Puskar Bhattarai
Puskar

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

Lucas Aebersold
Lucas

Zane is a physics undergraduate working on the relation between FLOSIC and the ELF.

Zane Ozzello
Zane

Kamal is originally from Syria. He completed his PhD in France and they gained experience as a post-doctorate in the US. He is interested in density functional theory and many other things.

Kamal Sharkas
Kamal

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