Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

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 el...

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Published inThe Journal of chemical physics Vol. 159; no. 23
Main Authors 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
Format Journal Article
LanguageEnglish
Published United States 21.12.2023
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Summary: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.
ISSN:1089-7690
DOI:10.1063/5.0180424