126 citations · 578 across the 9 of their papers we have counts for
4 papers · 1 filter
Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F2
Wirawan Purwanto, W. A. Al-Saidi, Henry Krakauer +1
The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This…
Bond breaking with auxiliary-field quantum Monte Carlo
W. A. Al-Saidi, Shiwei Zhang, Henry Krakauer
Bond stretching mimics different levels of electron correlation and provides a challenging testbed for approximate many-body computational methods. Using the recently developed pha…
A study of H+H and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets
W. A. Al-Saidi, Henry Krakauer, Shiwei Zhang
We present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and bench…
Accurate, efficient and simple forces with Quantum Monte Carlo methods
Simone Chiesa, David Ceperley, Shiwei Zhang
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities…