Paper
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
https://journals.aps.org/pra/abstract/10.1103/PhysRevA.100.012505
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
Talks:
- 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
Posters:
- 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