论文标题
量化电子相关以进行近似量子计算
Quantification of electron correlation for approximate quantum calculations
论文作者
论文摘要
最先进的多体波函数技术依赖于启发式方法来以可实现的成本来实现高精度，以解决多体schrödinger方程。到目前为止，用于评估准确性的最常见属性是总能量。但是，总能量并未给出电子相关性的完整图片。在这项工作中，作者评估了单粒子还原密度矩阵（1-RDM）的von Neumann熵，以比较所选的构型相互作用（CI），耦合群集，变异蒙特卡洛和固定节点扩散蒙特·蒙特·蒙特·蒙特·蒙特·蒙特·蒙特·蒙特·蒙特。提出了一种新的算法，循环拒绝方法提高了使用量子蒙特卡洛的数量级来提高von Neumann熵评估的效率。证明了1-RDM的von Neumann熵和1-RDM的特征值，以区分Jastrow引入的动态相关性与大量重量大的确定因子引入的静态相关性，证实了所选的CI CI和Slater-Jastrow Wave Wavel waver wake consection of the Pield的一些知识。
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schrödinger equation. By far the most common property used to assess accuracy has been the total energy; however, total energies do not give a complete picture of electron correlation. In this work, the authors assess the von Neumann entropy of the one-particle reduced density matrix (1-RDM) to compare selected configuration interaction (CI), coupled cluster, variational Monte Carlo, and fixed-node diffusion Monte Carlo for benchmark hydrogen chains. A new algorithm, the circle reject method is presented which improves the efficiency of the evaluation of the von Neumann entropy using quantum Monte Carlo by several orders of magnitude. The von Neumann entropy of the 1-RDM and the eigenvalues of the 1-RDM are shown to distinguish between the dynamic correlation introduced by the Jastrow and static correlation introduced by determinants with large weights, confirming some of the lore in the field concerning the difference between the selected CI and Slater-Jastrow wave functions.
