Zhai Huanchen, Larsson Henrik R, Lee Seunghoon, Cui Zhi-Hao, Zhu Tianyu, Sun Chong, Peng Linqing, Peng Ruojing, Liao Ke, Tölle Johannes, Yang Junjie, Li Shuoxue, Chan Garnet Kin-Lic
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
J Chem Phys. 2023 Dec 21;159(23). doi: 10.1063/5.0180424.
block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.
Block2是一个用于实现和执行密度矩阵重整化群及矩阵乘积态算法的开源框架。它开箱即用，支持本征态、含时、响应和有限温度算法。此外，它还对第一性原理电子结构哈密顿量进行了特殊优化，并实现了许多密度矩阵重整化群的量子化学扩展，如动力学相关理论。该代码的设计着重于灵活性、可扩展性和效率，并支持与外部数值软件包集成。在此，我们解释其设计原理和当前支持的功能，并给出一系列应用中的数值示例。
