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arXiv · 2310.03920

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

Huanchen Zhai·Henrik R. Larsson·Seunghoon Lee·Zhi-Hao Cui·Tianyu Zhu·Chong Sun·Linqing Peng·Ruojing Peng·Ke Liao·Johannes Tölle·Junjie Yang·Shuoxue Li·Garnet Kin-Lic Chan
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Abstract

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.

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Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin-Lic Chan. 2023-10-05. Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond. https://doi.org/10.1063/5.0180424

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