Juan A. Santana

most citedStructural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

62 citations · 101 across the 2 of their papers we have counts for

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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 $_{2}$

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 $_{2}$ . We computed the effect of the U pa…

Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO2​

Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO $_{2}$