316 citations
- William & MaryUS61 papers
- Thomas Jefferson National Accelerator FacilityUS28 papers
- University of Maryland, College ParkUS11 papers
- Argonne National LaboratoryUS8 papers
- University of VirginiaUS7 papers
- Massachusetts Institute of TechnologyUS6 papers
- A. Alikhanyan National LaboratoryAM5 papers
- Old Dominion UniversityUS5 papers
- Rutgers, The State University of New JerseyUS5 papers
- University of New HampshireUS5 papers
- Florida International UniversityUS4 papers
- Hampton UniversityUS4 papers
Showing physics.comp-phShow all
3 papers · 1 filter
physics.comp-ph2007★ 64 cited
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…
physics.comp-ph2007★ 65 cited
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…
physics.comp-ph2007★ 21 cited
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…