62 citations · 178 across the 4 of their papers we have counts for
Showing 2014 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2014★ 62 cited
Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Jeongnim Kim +2
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc inter…
cond-mat.mtrl-sci2014★ 39 cited
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO
Juan A. Santana, Jeongnim Kim, P. R. C. Kent +1
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO. We computed the effect of the U pa…