Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions
Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions
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最小矩阵积态以及平均场和双子波函数的推广
DOI：
10.1021/acs.jctc.0c00463
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发表时间：
2020
影响因子：
5.5
通讯作者：
Chan, Garnet Kin-Lic
中科院分区：
文献类型：
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作者：
Larsson, Henrik R.;Jiménez-Hoyos, Carlos A.;Chan, Garnet Kin-Lic
简单的波函数的低计算成本，但可以实现定性的准确性，在整个势能面（PES）的电子结构理论的许多领域，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），推广了许多简单的波函数在常用的，如投影平均场波函数，孪波函数，和广义价键态。通过研究一些原型系统的PES的MMPS的性能，我们发现它们在整个PES中产生良好的定性行为，通常显着改善上述ansa altze。
Simple wave functions 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 theory as well as to applications to dynamics. Here, we explore a class of simple wave functions, the minimal matrix product state (MMPS), that generalizes many simple wave functions in common use, such as projected mean-field wave functions, geminal wave functions, 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.