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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Bibliographic Details
Published in:The Journal of chemical physics 2023-12, Vol.159 (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: Article
Language:English
Subjects:
Algorithms
Density
Eigenvectors
Electronic structure
Physics
Quantum chemistry
Temperature dependence
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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:0021-9606
1089-7690
DOI:10.1063/5.0180424