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

Authors :
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-Lic
Source :
Journal of Chemical Physics. 12/21/2023, Vol. 159 Issue 23, p1-18. 18p.
Publication Year :
2023

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
159
Issue :
23
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
174389399
Full Text :
https://doi.org/10.1063/5.0180424