Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
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.
Cite
@article{arxiv.2310.03920,
title = {Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond},
author = {Huanchen Zhai and Henrik R. Larsson and Seunghoon Lee and Zhi-Hao Cui and Tianyu Zhu and Chong Sun and Linqing Peng and Ruojing Peng and Ke Liao and Johannes Tölle and Junjie Yang and Shuoxue Li and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:2310.03920},
year = {2023}
}
Comments
20 pages, 8 figures