126 citations · 771 across the 14 of their papers we have counts for
3 papers · 2 filters
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…