最小矩阵乘积态与平均场和孪波函数的推广
Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
摘要：
简单的波函数的低计算成本，但可以达到定性的准确性，在整个势能面（PES）的电子结构的许多领域，以及应用到动力学。在这里，我们探讨了一类简单的波函数，最小矩阵乘积态（MMPS），概括了许多常用的简单波函数，如投影平均场波函数，孪波函数，和广义价键态。通过检查性能的MMPS的PES的一些原型系统，我们发现，他们产生良好的定性行为在整个PES，往往显着改善上述ansätze。
英文摘要：
Simple wavefunctions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electronic structure as well as to applications to dynamics. Here, we explore a class of simple wavefunctions, the minimal matrix product state (MMPS), that generalizes many simple wavefunctions in common use, such as projected mean-field wavefunctions, geminal wavefunctions, and generalized valence bond states. By examining the performance of MMPSs for PESs of some prototypical systems, we find that they yield good qualitative behavior across the whole PES, often significantly improving on the aforementioned ansätze.
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