Block2: an open-source library that extends the boundary of the application of ab initio density matrix renormalization group methods

ORAL

Abstract

In this talk I will summarize our recent efforts on the development of an open-source ab initio density matrix renormalization group (DMRG) implementation called block2, which is focused on the easy combination of the highly accurate and scalable DMRG methods with other electronic structure methods such as CCSD, DMET, DMFT, MRCI, and MRPT. The application of this code ranges from high dimensional Heisenberg and Hubbard model simulations, transport property of single impurity Andersen model, and twisted bilayer graphene models, to ab initio simulations for chromium dimer, iron-sulfur catalytic cluster, Kondo problem, and high temperature superconductivity. We found that the connection among different theories is the key to making the expensive ab initio DMRG a unique and practical tool for understanding challenging real-world problems.

*This work was supported by the US Department of Energy, Office of Science, via award DE-SC0019390.

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Publication: Zhai, H., & Chan, G. K. L. (2021). The Journal of Chemical Physics, 154, 224116.
Zhai, H., & Chan, G. K. L. (2022). The Journal of Chemical Physics, in press. doi.org/10.1063/5.0107805
Larsson, H. R., Zhai, H., Umrigar, C. J., & Chan, G. K. L. (2022). Journal of the American Chemical Society, 144, 15932-15937.
Cui, Z. H., Zhai, H., Zhang, X., & Chan, G. K. L. (2022). Science, 377, 1192-1198.
Peng, R., White, A. F., Zhai, H., & Chan, G. K. L. (2021). The Journal of Chemical Physics, 155, 044103.
Tazhigulov, R. N., Sun, S. N., Haghshenas, R., Zhai, H., Tan, A. T., Rubin, N. C., ... & Chan, G. K. L. (2022). arXiv preprint arXiv:2203.15291.
Lee, S., Lee, J., Zhai, H., Tong, Y., Dalzell, A. M., Kumar, A., ... & Chan, G. K. L. (2022). arXiv preprint arXiv:2208.02199.
Zhu, T., Zhai, H., Cui, Z. H. & Chan, G. K. L. (2022). in preparation.

Presenters

  • Huanchen Zhai

    • Caltech

Authors

  • Huanchen Zhai

    • Caltech

  • Henrik R Larsson

    • University of California, Merced

  • Zhi-Hao Cui

    • California Institute of Technology

  • Tianyu Zhu

    • Yale University

  • Seunghoon Lee

    • Caltech

  • Rohit K Dilip

    • Caltech

  • Ruojing Peng

    • Caltech

  • Garnet K Chan

    • Caltech