2025/05/26 by Weizhong Fu, Fu, Weizhong, Ryunosuke Fujimaru +21 · 4 citations
Physics and Astronomy · Computer Science · #Advanced Thermodynamics and Statistical Mechanics #Quantum Computing Algorithms and Architecture #Statistical Mechanics and Entropy
paper · pdf · doi:10.48550/arxiv.2505.19909
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been mainly applied to small systems due to demanding computation requirements. In this work, we introduce a framework based on local pseudopotentials to break through such limitation, improving the computational efficiency and scalability of NNQMC. The incorporation of local pseudopotentials reduces the number of electrons treated in neural network and also achieves better relative energy accuracy than all electron NNQMC calculations for complex systems. This counterintuitive outcome is made possible by the distinctive characteristics inherent to NNQMC. Notably, by avoiding costly integration terms, this approach is also substantially more efficient than its widely used semilocal counterparts. Our approach enables the reliable treatment of large and challenging systems, such as the Fe4 S4 (SCH3)4 iron-sulfur cluster. Overall, our findings demonstrate that the synergy between NNQMC and local pseudopotentials substantially expands the scope of accurate ab initio calculations.