论文标题
使用量子社区检测将分子哈密顿矩阵折叠折叠
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
论文作者
论文摘要
有效地计算分子的基态能量在量子化学中引起了极大的兴趣。对于大多数需要近似方法的分子而言，电子Schrodinger方程的确切数值解仍然是不可行的。在本文中，我们介绍了使用D-Wave量子退火器进行的量子群落检测的使用，以减少没有化学知识的分子哈密顿矩阵。给定由Slater决定因素矩阵表示的分子，Slater决定因素之间的连通性被视为基于模块化最大化的多个群落的图形邻接矩阵。最低的Slater决定因素的最低能量簇用于计算化学精度内的基态能量。描述了该方法的细节，并证明了其在感兴趣的多个分子中的性能和一个键解离的示例。这种方法是一般的，可以用作电子结构计算的一部分，以减少所需的计算。
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains unfeasible for most molecules requiring approximate methods at best. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. The resulting lowest energy cluster of Slater determinants is used to calculate the ground state energy within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and a bond dissociation example. This approach is general and can be used as part of electronic structure calculations to reduce the computation required.
