102 citations · 466 across the 13 of their papers we have counts for
13 papers
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne
W. A. Al-Saidi, C. J. Umrigar
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of cou…
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…
Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
W. A. Al-Saidi, E. J. Walter, A. M. Rappe
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the or…
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…
Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
W. A. Al-Saidi, Henry Krakauer, Shiwei Zhang
A series of calculations for the first- and second-row post-d elements (Ga-Br and In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This…