Computer Network Information Center, Chinese Academy of Sciences, Beijing, China.
Center of Scientific Computing Applications and Research, Chinese Academy of Sciences, Beijing, China.
J Comput Chem. 2020 Dec 15;41(32):2707-2721. doi: 10.1002/jcc.26424. Epub 2020 Sep 28.
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.
从矩阵乘积态（MPS）构建组态相互作用（CI）展开涉及大量矩阵运算和在大 Hilbert 空间中巧妙地采样重要配置。在这项工作中，我们提出了一种使用并行面向对象的 Charm++编程框架从 MPS 构建 CI 展开的有效方法，在此基础上可以使用自动负载平衡和对象迁移功能。该方法用于 MPS-to-CI 实用程序（Moritz 等人，J. Chem. Phys. 2007, 126, 224109），采样重构完全活性空间算法（SR-CAS，Boguslawski 等人，J. Chem. Phys. 2011, 134, 224101）和纠缠驱动遗传算法（EDGA，Luo 等人，J. Chem. Theory Comput. 2017, 13, 4699）。它提高了生产力，并允许采样程序演变为其种群扩展版本，例如，具有种群扩展（PE-EDGA）的 EDGA。此外，1,2-二恶烷酮和萤火虫二恶烷酮阴离子（FDO）分子的示例说明了以下几点：（a）通过简单地增加异步执行的比例，就可以持续提高并行效率，（b）可以在数小时内使用数千个内核构建全价（30e，26o）活性空间的双自由基态 FDO 分子的采样 CAS 型 CI 波函数。
