440 citations · 1.7k across the 25 of their papers we have counts for
25 papers
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Embracing a new era of highly efficient and productive quantum Monte Carlo simulations
Amrita Mathuriya, Ye Luo, Raymond C. Clay +3
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstra…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors
Amrita Mathuriya, Ye Luo, Anouar Benali +2
B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses…
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…
Equations of state and stability of MgSiO perovskite and post-perovskite phases from quantum Monte Carlo simulations
Yangzheng Lin, R. E. Cohen, Stephen Stackhouse +4
We have performed quantum Monte Carlo (QMC) simulations and density functional theory (DFT) calculations to study the equations of state of MgSiO perovskite (Pv) and post-perov…