195 citations · 856 across the 41 of their papers we have counts for
4 papers · 1 filter
Exact and model exchange-correlation potentials for open-shell systems
Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman +1
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-…
Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
Bikash Kanungo, Aaron D. Kaplan, Chandra Shahi +2
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation ene…
Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order disorder transitions in LixCoO2
G. H. Teichert, S. Das, M. Faghih Shojaei +5
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure an…
Exchange Correlation Potentials from Full Configuration Interaction in a Slater Orbital Basis
Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo +2
Ryabinkin-Kohut-Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-…