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physics.chem-ph2026
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Don Danilov, Brad Ganoe, Leon Otis +3
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predi…
physics.chem-ph2026★ 1 cited
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Eirik F. Kjønstad, Huanchen Zhai, James Shee +2
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-s…
physics.chem-ph2025
A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
Leon Otis, Sri Gudivada, Marvin Friede +1
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present…