论文标题
通过费米子模式优化压缩波函数的多差异特征
Compressing multireference character of wave functions via fermionic mode optimization
论文作者
论文摘要
在这项工作中，我们简要概述了张量网络状态方法框架内的费米子模式优化[PRL 117,210402（2016）]，并证明，基于Entangangelement Minimation，它在找到最佳分子孔（模式）之后，它有可能压缩波浪函数的多次函数的多次函数。已经在CC-PVDZ的基础上对氮二聚体进行了数值模拟，用于平衡和拉伸的几何形状。
In this work, we present a brief overview of the fermionic mode optimization within the framework of tensor network state methods [PRL 117,210402(2016)], and demonstrate that it has the potential to compress the multireference character of the wave functions after finding optimal molecular orbitals (modes), based on entanglement minimization. Numerical simulations have been performed for the nitrogen dimer in the cc-pVDZ basis for the equilibrium and for stretched geometries.
