62 citations · 246 across the 10 of their papers we have counts for
10 papers
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…
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…
Excited states in variational Monte Carlo using a penalty method
Shivesh Pathak, Brian Busemeyer, João N. B. Rodrigues +1
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy s…
Prediction for the singlet-triplet excitation energy for the spinel MgTiO using first-principles diffusion Monte Carlo
Brian Busemeyer, Gregory J. MacDougall, Lucas K. Wagner
The spinel, MgTiO, undergoes a transition into a dimerized state at low temperatures that is expected to be a spin singlet. However, no signature of a singlet-triplet trans…
From real materials to model Hamiltonians with density matrix downfolding
Huihuo Zheng, Hitesh J. Changlani, Kiel T. Williams +2
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complic…
Computation of the unifying thread in high temperature superconductors from first principles quantum Monte Carlo
Awadhesh Narayan, Brian Busemeyer, Lucas K. Wagner
It has long been a challenge to describe the origin of unconventional superconductivity. The two known examples with high Tc, based on iron and copper, have very different electron…
Accurate barrier heights using diffusion Monte Carlo
Kittithat Krongchon, Brian Busemeyer, Lucas K. Wagner
Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been…
Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
Brian Busemeyer, Mario Dagrada, Sandro Sorella +2
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challen…
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…