Baiardi Alberto, Reiher Markus
ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
J Chem Phys. 2020 Jan 31;152(4):040903. doi: 10.1063/1.5129672.
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, such as its time-dependent formulation and the application to vibrational spectroscopy.
在过去二十年中，密度矩阵重整化群（DMRG）已成为量子化学中的一种创新方法，它依赖于一个与传统电子结构方法截然不同的理论框架。量子化学DMRG的发展非常迅速：它已经成为大规模多组态计算的参考方法之一。本文综述讨论了DMRG的主要特征，同时也将其与其他新方法相比较，突出其优缺点。该方法按照其历史发展进行介绍，从最初的公式一直到最新的应用。详细讨论了恢复动态相关性的可能途径。探索了DMRG新兴的新应用领域，如含时公式及其在振动光谱学中的应用。
