290 citations · 2.4k across the 52 of their papers we have counts for
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cond-mat.mtrl-sci2015★ 34 cited
Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
Prashant Singh, Manoj K. Harbola, M. Hemanadhan +2
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the…
cond-mat.mtrl-sci2015★ 20 cited
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
N. A. Zarkevich, D. D. Johnson
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed eff…