440 citations · 1.7k across the 25 of their papers we have counts for
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Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study
Jaron T. Krogel, Jeongnim Kim, Fernando A. Reboredo
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number d…
Equations of state and stability of MgSiO perovskite and post-perovskite phases from quantum Monte Carlo simulations
Yangzheng Lin, R. E. Cohen, Stephen Stackhouse +4
We have performed quantum Monte Carlo (QMC) simulations and density functional theory (DFT) calculations to study the equations of state of MgSiO perovskite (Pv) and post-perov…
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…
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…
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of CaCuO
Kateryna Foyevtsova, Jaron T. Krogel, Jeongnim Kim +3
In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that wi…
Cohesion Energetics of Carbon Allotropes : Quantum Monte Carlo Study
Hyeondeok Shin, Sinabro Kang, Jahyun Koo +3
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including -bonded diamond, -bonded graphene, - hybri…