Local Spin Spin Rotations Machine Learning Battery Voltages SIC with FLOSIC FLOSIC Magnetic Molecules Spin Dynamics with TDDFT

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.


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

Spin Dynamics in DFT

We use 2-components real-time dynamics to model several phenomena, including molecules out of equilibrium in collaboration with Oded Hod from Tel-aviv.

Magnetic Properties

We are always interested in modeling molecular magnetism. We work with several great people, including the team for Buenos Aires.


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 ShareLatex OverLeaf Gaussian NRLMOL/FLOSIC MSU HPCC Vero


Check out our latest news

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 accepted 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.
November 2018
Our paper "Analytic Atomic Gradients in the Fermi-Lowdin Orbital Self-Interaction Correction" was accepted in J. Comp. Chem. with Kai Trepte, Sebastian Schwalbe, Tosten Hahn, Jens Kortus, Der-you Kao; Yoh Yamamoto, Tunna Baruah, Tajendra Zope, Kushantha Withanage, Juan Peralta, and Koblar Jackson. Congratulations Kai!
November 2018
Our paper "Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation" was accepted in J. Phys. Chem. A with Kamal Sharkas, Lin Li, Kai Trepte, Kushantha Withanage, Rajendra Joshi, Rajendra Zope, Tunna Baruah, Karl Johnson, and Alan Jackson. Congratulations Kamal!
October 2018
Our paper "Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings" was published in J. Phys. Chem. with Rajendra Joshi, Kai Trepte, Kushantha Withanage, Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra Zope, Tunna Baruah, and Alan Jackson. Congratulations Rajendra!
September 2018
JEP to give an invited talk at the workshop "Theoretical Methods in Molecular Spintronics" in Donostia (San Sebastian), Spain.
July 2018
Our paper "On the question of the total energy in the Fermi-Löwdin orbital self-interaction correction method" was accepted in J. Chem. Theory and Comput. Congratulations to all the authors: Withanage, Kushantha; Trepte, Kai; Baruah, Tunna; Zope, Rajendra; Jackson, Koblar.
June 2018
JEP to give an invited talk at the 8th NAGC meeting in Mystras, Greece.
June 2018
Rajendra, Kushantha, and Kai presented FLOSIC talks and posters at the Midwest Theoretical Chemistry conference in Chicago.
May 2018
Our paper "Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands" was accepted in Inorg. Chem. Congratulations to all the authors: Diego Alcoba, Ofelia Oña, Gustavo Massaccesi, Alicia Torre, Luis Lain, Juan Melo and Josep Oliva-Enrich.
March 2018
Rajendra, Kushantha, and Kai presented FLOSIC talks and posters at the APS march meeting in LA.
November 2017
Our paper "Local Noncollinear Spin Analysis" was accepted in J. Chem. Theory Comput. Congratulations Bayile and Rajendra!
September 2017
Thanks DoE for the 4-years FLOSIC support!
May 2017
JEP to give an invited talk at the Physics Department, University of Buenos Aires, Argentina.


It's all about people. These are the guys that collaborate with me at CMU:

Rajendra came from Nepal in 2014. He is a PhD student interested in magnetism and density functional theory.

Rajendra Joshi

Kushantha came from Sri Lanka in 2015. He work as a PhD student with Alan in the development of FLOSIC.

Kushantha Withanage

Kai came from Freiberg, Germany. He is a post-doctorate interested in everything.

Kai Trepte

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

Alex is a bright physics undergraduate student eager to learn new things.

Alex Johnson

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

Alan Jackson

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

Juan Peralta

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