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physics.comp-ph2014★ 120 cited
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
Nikolai A. Zarkevich, Duane D. Johnson
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serp…
physics.comp-ph2014★ 9 cited
Fermi surfaces and Phase Stability of Ba(FeM)As (M=Co, Ni, Cu, Zn)
Suffian Khan, Aftab Alam, Duane Johnson
BaFeAs with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we…