3 papers
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…
cs.LG2026
MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
Guojiang Zhao, Zixiang Lu, Yutang Ge +13
Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods most…
cond-mat.str-el2025
Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling
Zhi-Yu Xiao, Zixiang Lu, Yixiao Chen +2
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC…