5 citations · 6 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
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…
Penalty and auxiliary wave function methods for electronic Excitation in neural network variational Monte Carlo
Zixiang Lu, Weizhong Fu
This study explores the application of neural network variational Monte Carlo (NN-VMC) for the computation of low-lying excited states in molecular systems. Our focus lies on the i…