107 citations · 410 across the 19 of their papers we have counts for
13 papers · 1 filter
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
Yashpal Singh, Juan E Peralta, Koblar Alan Jackson
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a deta…
Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
Kushantha P. K. Withanage, Jesús Pedroza-Montero, M. F. Islam +2
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calcul…
Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B. Shukla, J. Karl Johnson +2
To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure…
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson +3
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys.…
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Puskar Bhattarai, Biswajit Santra, Kamal Wagle +5
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interacti…
Self-Interaction Correction in Water-Ion Clusters
Kamal Wagle, Biswajit Santra, Puskar Bhattarai +4
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-Löwdin orbital self-interaction c…