5 papers
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…
Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…
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…
Random walk model for coordinate dependent diffusion in a force field
Rohan Maniar, A. Bhattacharyay
In this paper we develop a random walk model on lattice for coordinate dependent diffusion at constant temperature in contact with a heat bath. We employ here a coordinate dependen…