290 citations · 539 across the 6 of their papers we have counts for
3 papers · 1 filter
Towards a systematically improvable many-body description of antiferromagnetic iron oxide
Joshua P Townsend, Raymond C Clay, Thomas R Mattsson +5
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of t…
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Ye Luo, Kenneth P. Esler, Paul R. C. Kent +1
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunc…
Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
K. P. Esler, R. E. Cohen, B. Militzer +3
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration bas…