Electronic Structure Lab in 2019

Importance of self-interaction-error removal in density functional calculations on water cluster anions
Jorge Alberto Vargas Tellez, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar Jackson and Rajendra Zope
Phys. Chem. Chem. Phys., 2020, Accepted

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, and John P. Perdew
J. Chem. Phys. 151, 214108 (2019)

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. Alexander I. Johnson, Kushantha P. K. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Juan E. Peralta, and Koblar A. Jackson,
J. Chem. Phys. 151, 174106 (2019)

Fermi-Lowdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional, Authors: Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah and Rajendra R. Zope, published on JCP

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction
Kushantha P. K. Withanage, Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, and Koblar A. Jackson
Phys. Rev. A 100, 012505 – Published 8 July 2019

Doctoral dissertation defense

  • Bethuel Kamala
    PhD in Computational Science, April, 2019

Master thesis defense

  • Prakash Mishra
    MS in Physics, July, 2019
  • Peter Ufondu
    MS in Physics, July, 2019
  • Surya Timilsina
    MS in Physics, May, 2019

Undergraduate thesis

  • Alan Salcedo Gomez
    BS in Physics, December, 2019

FLOSIC Annual Meeting 2019
Wednesday-Thursday, August 7-8, 2019; El Paso, Texas

  • A step in the direction of resolving the paradox of Perdew-Zunger SIC
    Rajendra Zope
  • Performance of orbital dependent scaling approach to FLOSIC
    Yoh Yamamoto
  • Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method
    Carlos Diaz
  • How well does FLOSIC perform in systems with delocalized charge?
    Jorge Vargas


  • Search for optimal scaling for improved performance of PZ-SIC
    Selim Romero Gonalez
  • Assessment of regularized SCAN functional with FLOSIC
    Alan Salcedo Gomez
  • Weakly bound anions using FLOSIC method
    Peter Ufondu
  • Magnetic Anisotropy Barrier of Molecular Magnets with Different Correlation Functionals
    Shamsul Alam
  • Application of FLOSIC to open-shell molecules with transition metal centers
    Prakash Mishra
  • Parallelization of SIC orbital potentials in the FLOSIC code
    Luis Basurto
  • Study of Delocalization Errors in Ionization Potentials Using Fermi-Löwdin Self-Interaction Method
    Yoh Yamamoto, Sharmin Akter, Tunna Baruah, and Rajendra Zope

APS March Meeting 2019
Monday–Friday, March 4–8, 2019; Boston, Massachusetts

  • Ionization potentials and static dipole polarizabilities of polyacenes using Fermi-Lowdin self-interaction corrected density functional approximation
    Sharmin Akter, Yoh Yamamoto, Luis Basurto, Tunna Baruah, and Rajendra Zope
    Session H31.00005: Electronic Structure of Quantum Systems I
    4:06 PM–4:18 PM, Tuesday, March 5, 2019
  • Performance of the Fermi-Lowdin Self-Interaction Correction Method in Combination with meta-GGA Functionals
    Yoh Yamamoto, Carlos Manuel Diaz, Rajendra Zope, and Tunna Baruah
    Session H31.00011: Electronic Structure of Quantum Systems I
    5:18 PM–5:30 PM, Tuesday, March 5, 2019

59th Sanibel Symposium in Honor of Klaus Ruedenberg
St. Simons, Island, GA, Feb 17- Feb 22, 2019

  • Performance of Meta-GGA Functional Using the Self-Interaction Corrected Density from the Fermi-Lӧwdin Orbital Self-Interaction Correction Method
    Yoh Yamamoto, Carlos Diaz, Rajendra R. Zope, and Tunna Baruah
    POSTER 4, Tuesday, February 19 9:10 PM - 10:30 PM
  • Scalability improvements to NRLMOL for DFT calculations of large molecules
    Carlos Manuel Diaz
    POSTER 4, Tuesday, February 19 9:10 PM - 10:30 PM