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physics.comp-ph2025
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
Stuart Shepard, Anthony Scemama, Saverio Moroni +1
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active to…
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…