88 citations · 145 across the 5 of their papers we have counts for
5 papers
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…
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla +1
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to underst…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
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…
Using Local Operator Fluctuations to Identify Wave Function Improvements
Kiel T. Williams, Lucas K. Wagner
A method is developed that allows analysis of quantum Monte Carlo simulations to identify errors in trial wave functions. The purpose of this method is to allow for the systematic…