458 citations
- A. W. Thomas3 profiles10 · h 14
- Shiwei Zhang2 profiles10 · h 44
- R. Gilman3 profiles9 · h 45
- A. Deur2 profiles8 · h 54
- P. Markowitz2 profiles8 · h 115
- A. Saha5 profiles7 · h 30
- B. Wojtsekhowski2 profiles7 · h 43
- F. Garibaldi2 profiles7 · h 48
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- C. Carlson6 · h 34
- Williams (United States)US106 papers
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- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR8 papers
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Showing 2007 · physics.comp-phShow all
3 papers · 2 filters
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…