Local Spin Spin Rotations SIC with FLOSIC 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


Check out our latest news

June 2019
JEP to give an invited talk and lecture at the Current Topict in Theoretical Chemistry in Universidad San Francisco de Quito, Ecuador.
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.
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 Congratulations to all the authors: Kamal Sharkas, Lin Li, Kai Trepte, Kushantha Withanage, Rajendra Joshi, Rajendra Zope, Tunna Baruah, Karl Johnson, and Alan Jackson,
October 2018
Our paper "Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings" was published in J. Phys. Chem. Congratulations to all the authors: Rajendra Joshi, Kai Trepte, Kushantha Withanage, Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra Zope, Tunna Baruah, and Alan Jackson,
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 and 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.
November 2016
JEP to give an invited talk at UTEP, El Paso, TX.
September 2016
JEP to give a lecture and invited talk at the Current Topics in Theoretical Chemistry (CTTC) 2016 meeting in Trujillo, Peru.
September 2016
JEP to give an invited talk at the New Magnetic Functionalities on Molecular Based Magnet 2016 meeting in Tokyo, Japan.


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