107 citations · 410 across the 19 of their papers we have counts for
19 papers
A Wannier-first approach for extended chiral systems
Yashpal Singh, Juan E. Peralta, Koblar A. Jackson +1
We present a real-space formulation of DFT for extended systems in which localized Wannier-like functions are constructed directly from localized Gaussian basis functions without e…
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.…
Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction
Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson +1
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(CHS)] in two oxidation states (, 1) using density-functional…