63 citations · 74 across the 5 of their papers we have counts for
5 papers
Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory
Yael Cytter, Aditya Nandy, Akash Bajaj +1
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-me…
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…
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…
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…
Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Akash Bajaj, Jon Paul Janet, Heather J. Kulik
The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii)…