63 citations · 74 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2021★ 11 cited
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
Akash Bajaj, Chenru Duan, Aditya Nandy +2
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-m…
cond-mat.mtrl-sci2021
Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U
Akash Bajaj, Heather J. Kulik
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxid…
physics.chem-ph2021
Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error
Akash Bajaj, Heather J. Kulik
While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated tr…