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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-ph2024
Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
Zhe Li, Zixiang Lu, Ruichen Li +5
The integration of deep neural networks with the Variational Monte Carlo (VMC) method has marked a significant advancement in solving the Schrödinger equation. In this work, we enf…