周期耦合簇理论中有限尺寸误差的逆体积标度
Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
AI总结：
本文研究周期耦合簇计算中有限尺寸误差的逆体积标度现象，提出新工具阐明其机制，并证明奇点消减可有效降低实际计算中的有限尺寸误差。
摘要：
耦合簇理论是用于从头算分子量子化学的最流行的后Hartree-Fock方法之一。在三维绝缘体系的周期耦合簇计算中，相关能的有限尺寸误差已被观察到满足逆体积标度，即使没有任何修正方案也是如此。这是令人惊讶的，因为仅利用耦合簇图的一个子集的更简单理论表现出有限尺寸误差的慢得多的衰减，其与系统长度成反比标度。在本研究中，我们回顾了当前对周期系统量子化学方法中有限尺寸误差的理解。我们引入了新的工具，阐明了在耦合簇双激发计算背景下这一现象背后的机制。这调和了一些与有限尺寸标度相关的看似矛盾的陈述。我们的发现还表明，奇点消减可以成为在实际周期系统量子化学计算中有效减少有限尺寸误差的强大方法。
英文摘要：
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating systems has been observed to satisfy the inverse volume scaling, even in the absence of any correction schemes. This is surprising, as simpler theories that utilize only a subset of the coupled cluster diagrams exhibit much slower decay of the finite-size error, which scales inversely with the length of the system. In this study, we review the current understanding of finite-size error in quantum chemistry methods for periodic systems. We introduce new tools that elucidate the mechanisms behind this phenomenon in the context of coupled cluster doubles calculations. This reconciles some seemingly paradoxical statements related to finite-size scaling. Our findings also show that singularity subtraction can be a powerful method to effectively reduce finite-size errors in practical quantum chemistry calculations for periodic systems.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
