hczhai / block2-example-data

Numerical examples for the block2 software paper.

Data for "block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond"

This includes the input and output files for the following paper:

• H. Zhai, H. R. Larsson, S. Lee, Z.-H. Cui, T. Zhu, C. Sun, L. Peng, R. Peng, K. Liao, J. Tölle, J. Yang, S. Li, and G. K.-L. Chan. Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond. The Journal of Chemical Physics 159, 234801 (2023). doi: 10.1063/5.0180424

Using packages:

• block2 0.5.2 https://github.com/block-hczhai/block2-preview
• pyscf 2.1.1 https://github.com/pyscf/pyscf

Author:

• Huanchen Zhai [e-mail]