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

Creators: 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-Lic¹

1. California Institute of Technology

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.

Copyright and License

Acknowledgement

H.Z. thanks Sandeep Sharma for helpful discussions. This framework was produced over several years with contributions from multiple individuals. Work by H.Z. was supported by the U.S. National Science Foundation under Award No. CHE-2102505. Work by H.R.L. and T.Z. was supported by the Air Force Office of Scientific Research under Award No. FA9550-18-1-0095. H.R.L. acknowledges support from a postdoctoral fellowship from the German Research Foundation (DFG) via Grant No. LA 4442/1-1 during the first part of this work. Work by S.L. (this material) was supported by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers, Quantum Systems Accelerator. Work by Z.C. was supported by the U.S. Department of Energy, Office of Science, under Award No. DE-SC0018140. Work by C.S. was supported by the U.S. Department of Energy, Office of Science, under Grant No. DE-SC0019374. Work by L.P. was supported by the U.S. Department of Energy, Office of Science, via the M2QM EFRC under Grant No. DE-SC0019330. Work by R.P. was supported by the U.S. National Science Foundation under Award No. CHE-2102505. Work by K.L. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences and Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program, under Award No. DE-SC0022088. Work by J.T. was supported by the U.S. Department of Energy, Office of Science, under Award No. DE-SC0018140. J.T. acknowledges funding through a postdoctoral research fellowship from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)—Grant No. 495279997. Work by J.Y. was supported by the U.S. Department of Energy, Office of Science, via the M2QM EFRC under Grant No. DE-SC0019330. The computations presented in this work were conducted at the Resnick High Performance Computing Center, a facility supported by the Resnick Sustainability Institute at the California Institute of Technology.

Contributions

Huanchen Zhai: Conceptualization (lead); Data curation (lead); Methodology (lead); Software (lead); Validation (lead); Writing – original draft (lead); Writing – review & editing (equal). Henrik R. Larsson: Methodology (equal); Software (equal); Validation (equal); Writing – review & editing (equal). Seunghoon Lee: Methodology (equal); Software (equal); Validation (equal); Writing – review & editing (equal). Zhi-Hao Cui: Methodology (equal); Software (equal); Validation (equal); Writing – review & editing (equal). Tianyu Zhu: Methodology (equal); Software (equal); Validation (equal); Writing – review & editing (equal). Chong Sun: Methodology (equal); Software (equal); Validation (equal); Writing – review & editing (equal). Linqing Peng: Software (supporting); Validation (equal); Writing – review & editing (equal). Ruojing Peng: Software (supporting); Validation (equal); Writing – review & editing (equal). Ke Liao: Software (supporting); Validation (equal); Writing – review & editing (equal). Johannes Tölle: Software (supporting); Validation (equal); Writing – review & editing (equal). Junjie Yang: Software (supporting); Validation (equal); Writing – review & editing (equal). Shuoxue Li: Software (supporting); Validation (equal); Writing – review & editing (equal). Garnet Kin-Lic Chan: Conceptualization (lead); Funding acquisition (lead); Methodology (lead); Project administration (lead); Supervision (lead); Writing – review & editing (lead).

Data Availability

The reference input and output files for producing data in the numerical examples can be found in the GitHub repository https://github.com/hczhai/block2-example-data. The reference software version is block2 0.5.2.

Conflict of Interest

The authors have no conflicts to disclose.

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