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physics.comp-ph2025★ 7 cited
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
physics.comp-ph2023
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
William A. Wheeler, Kevin G. Kleiner, Lucas K. Wagner
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A…