Title: Block2 : A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
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.  more » « less
Award ID(s):
2102505
PAR ID:
10525696
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ; ; ; ;
Publisher / Repository:
American Institute of Physics
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
159
Issue:
23
ISSN:
0021-9606
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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