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Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework.

Authors
  • Wang, Ting1, 2, 3
  • Ma, Yingjin1, 2
  • Zhao, Lian1, 2
  • Jiang, Jinrong1, 2
  • 1 Computer Network Information Center, Chinese Academy of Sciences, Beijing, China. , (China)
  • 2 Center of Scientific Computing Applications and Research, Chinese Academy of Sciences, Beijing, China. , (China)
  • 3 School of Computer Science, Shaanxi Normal University, Xi'an, China. , (China)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
Dec 15, 2020
Volume
41
Issue
32
Pages
2707–2721
Identifiers
DOI: 10.1002/jcc.26424
PMID: 32986283
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

The construction of configuration-interaction (CI) expansions from a matrix product state (MPS) involves numerous matrix operations and the skillful sampling of important configurations in a large Hilbert space. In this work, we present an efficient procedure for constructing CI expansions from MPS employing the parallel object-oriented Charm++ programming framework, upon which automatic load-balancing and object migrating facilities can be employed. This procedure was employed in the MPS-to-CI utility (Moritz et al., J. Chem. Phys. 2007, 126, 224109), the sampling-reconstructed complete active-space algorithm (SR-CAS, Boguslawski et al., J. Chem. Phys. 2011, 134, 224101), and the entanglement-driven genetic algorithm (EDGA, Luo et al., J. Chem. Theory Comput. 2017, 13, 4699). It enhances productivity and allows the sampling programs to evolve to their population-expansion versions, for example, EDGA with population expansion (PE-EDGA). Further, examples of 1,2-dioxetanone and firefly dioxetanone anion (FDO- ) molecules demonstrated the following: (a) parallel efficiencies can be persistently improved by simply by increasing the proportions of the asynchronous executions and (b) a sampled CAS-type CI wave function of a bi-radical-state FDO- molecule utilizing the full valence (30e,26o) active space can be constructed within a few hours with using thousands of cores. © 2020 Wiley Periodicals LLC.

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