使用块相互作用乘积态高效模拟非均匀关联系统
Efficient simulation of inhomogeneously correlated systems using block interaction product states
AI总结：
针对DMRG处理大系统量子化学计算时非均匀关联的不足，提出多组态块相互作用乘积态（BIPS）框架，分别处理强弱关联并考虑片段与环境纠缠，经测试在化学系统中兼具高精度与效率。
摘要：
DMRG的优势在于处理能量简并且空间相似的相同位点，但将其应用于大系统的量子化学计算时这成为缺点，因为纠缠轨道通常跨越广泛的能量和空间范围，具有显著的非均匀相互作用。本研究提出使用多组态块相互作用乘积态（BIPS）框架分别处理强片段内关联和弱片段间关联，强关联通过片段上的电子态捕获，同时考虑片段与其环境间的纠缠。该方法已在多种化学系统中测试，在解决量子化学中的非均匀效应方面显示出高精度和高效率。
英文摘要：
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals often span broad ranges in energy and space, with notably inhomogeneous interactions. In this study, we propose addressing strong intra-fragment and weak inter-fragment correlations separately using a multi-configurational block interaction product state (BIPS) framework. The strong correlation is captured in electronic states on fragments, considering entanglement between fragments and their environments. This method has been tested in various chemical systems and shows high accuracy and efficiency in addressing inhomogeneous effects in quantum chemistry.
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