Olivares-Amaya Roberto, Hu Weifeng, Nakatani Naoki, Sharma Sandeep, Yang Jun, Chan Garnet Kin-Lic
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2015 Jan 21;142(3):034102. doi: 10.1063/1.4905329.
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
从头算密度矩阵重整化群（DMRG）是一种可应用于量子化学中各种有趣问题的工具。在此，我们从量子化学用户的角度审视密度矩阵重整化群。DMRG适合处理哪些类型的问题？在实际成本下能够处理的最大体系是什么？可以获得何种精度，以及我们如何推断不同分子的计算难度？通过研究一组多样的分子基准集：π电子体系、基准主族和过渡金属二聚体，以及锰-氧-萨伦和铁-卟啉有机金属化合物，我们为这些问题提供了一些答案，并展示了密度矩阵重整化群在实际中的应用。
