most citedPhaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules

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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…