62 citations · 82 across the 5 of their papers we have counts for
5 papers
Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett +4
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have de…
Emergent magnetism with continuous control in the ultrahigh conductivity layered oxide PdCoO2
Matthew Brahlek, Alessandro R. Mazza, Abdulgani Annaberdiyev +20
The current challenge to realizing continuously tunable magnetism lies in our inability to systematically change properties such as valence, spin, and orbital degrees of freedom as…
Metastability and topology in the magnetic topological insulator MnBiTe
Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon +2
We study the effect of stacking faults on the topological properties of the magnetic topological insulator MnBiTe (MBT) using density functional theory calculations and…
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…
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…