论文标题
在轨道空间量量蒙特卡洛的多粘液波功能的有效局部能量评估
Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo
论文作者
论文摘要
选定配置相互作用方法的最新发展导致人们对在各种量子蒙特卡洛（QMC）方法中使用多粘量试验波函数的兴趣增加。在这里，我们提出了一种用于计算轨道空间QMC中多粘膜波函数的局部能量的算法。对于哈密顿量的初学者，我们的算法的成本缩放为$ O（n^5 + n_c）$，而不是$ O（n^4n_c）$的缩放量表的现有轨道太空算法的缩放，其中$ n $是系统大小，$ n_c $是波浪功能中的配置数量。我们使用jastrow多粘膜波函数的变异蒙特卡洛计算介绍了我们的方法，尽管形式主义应适用于辅助场量子量蒙特卡洛。我们将其应用于聚乙炔，并证明使用比使用现有方法的配置数量要大得多的可能性。
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local energy of a multi-Slater wave function in orbital space QMC. For an ab initio Hamiltonian, our algorithm has a cost scaling of $O(n^5 + n_c)$, as opposed to the $O(n^4n_c)$ scaling of existing orbital space algorithms, where $n$ is the system size, and $n_c$ is the number of configurations in the wave function. We present our method using variational Monte Carlo calculations with the Jastrow multi-Slater wave function, although the formalism should be applicable for auxiliary field quantum Monte Carlo. We apply it to polyacetylene and demonstrate the possibility of using a much larger number of configurations than possible using existing methods.
