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Is there a density-gradient expansion for the electronic exchange energy?
John P. Perdew, Timo Lebeda, Rohan Maniar +3
An old but recurring question in ground-state density functional theory, relevant to the construction of density functional approximations, is the existence of a second-order gradi…
Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
Rohan Maniar, John P. Perdew
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gra…
ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
Ethan Pollack, Rohan Maniar, John P. Perdew
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into…
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…