21 citations · 21 across the 1 of their papers we have counts for
6 papers
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
Diels-Alder Reactions in Water are Determined by Microsolvation
Luis Ruiz Pestana, Hongxia Hao, Teresa Head-Gordon
Nanoconfined aqueous environments and the recent advent of accelerated chemistry in microdroplets are increasingly being investigated for catalysis. The mechanisms underlying the e…
Metal-Insulator and Magnetic Phase Diagram of CaRuO from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory
Hongxia Hao, Antoine Georges, Andrew J. Millis +3
Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonl…
Auxiliary Field Quantum Monte Carlo for Multiband Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund's Physics
Hongxia Hao, Brenda M. Rubenstein, Hao Shi
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is mu…
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay +3
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…
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,…