发表机构
Princeton University; Brandeis University; Stanford University（普林斯顿大学; 布兰迪斯大学; 斯坦福大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出将Becke权重作为相空间电子结构理论的划分方案，实现非零核动量下的高效计算及稳定的振动圆二色计算，并预测该方案将成为未来原子轨道基组模拟的标准选择。
AI 中文摘要
我们实现了原子A的Becke权重（$w_A$）作为相空间电子结构理论所需的划分方案。我们表明，这种假设可以在非零核动量（$P \ e 0$）下实现非常高效的电子结构计算。我们进一步证明，使用Becke权重可以实现高效的振动圆二色（VCD）计算，且这些计算对基组大小非常稳定。我们推测，就原子轨道基组中的量子化学模拟而言，随着理论研究者学会通过新框架高效模拟耦合的核电子动力学，Becke权重作为划分方案的选择将被采纳用于所有未来原子轨道基组中的相空间电子结构计算。
英文摘要
We implement the Becke weight for atom A ($w_A$) as the partitioning scheme needed for phase space electronic structure theory. We show that this ansatz can lead to very efficient electronic structure calculations at nonzero nuclear momentum ($P \ne 0$). We further show that using Becke weights leads to efficient VCD calculations that are very stable with respect to basis set size. We hypothesize that, as far as quantum chemistry simulations in an atomic orbitals basis, the choice of Becke weights as a partitioning scheme will be adopted for all future phase space electronic structure calculations in an atomic orbital basis, as theorists learn to efficiently simulate coupled nuclear electronic dynamics through a new framework.
