62 citations · 246 across the 10 of their papers we have counts for
3 papers · 1 filter
Optical properties of defects in solids via quantum embedding with good active space orbitals
Bryan T. G. Lau, Brian Busemeyer, Timothy C. Berkelbach
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at…
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner +11
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern…
Spintronic properties and stability of the half-Heusler alloys LiMnZ (Z=N, P, Si)
L. Damewood, B. Busemeyer, M. Shaughnessy +3
Li-based half-Heusler alloys have attracted much attention due to their potential applications in optoelectronics and because they carry the possibility of exhibiting large magneti…