论文标题
使用魅力++框架从矩阵产物态从矩阵态的CI波函数进行便便平行的构造
Portably parallel construction of a CI wave function from a matrix-product state using the Charm++ framework
论文作者
论文摘要
在巨大的Hilbert空间中，矩阵 - 产品状态（MPS）的配置相互作用（CI）扩展的构造涉及许多矩阵操作以及重要配置的熟练采样。在这项工作中，我们提出了一个有效的过程，可以使用Charm ++并行编程框架来构建MPS扩展的CI扩展，并可以在该框架上使用自动负载平衡和对象迁移设施。 This procedure was employed in the MPS-to-CI utility (Moritz et al., J. Chem. Phys. 2007, 126, 224109), sampling-reconstructed complete active space algorithm (SR-CAS, Boguslawski et al., J. Chem. Phys. 2011, 134, 224101) and entanglement-driven genetic algorithm (EDGA, Luo et al., J. Chem. Theory计算机。2017，13，4699-4710）。它提高了生产率，并允许采样计划演变为其种群膨胀版本（例如，EDGA随着人群的扩展[PE-EDGA]）。 1,2-二氧甲酮和萤火虫二乙酮阴离子（FDO-）分子的实例表明，1）可以在各种多核体系结构中灵活地使用该过程； 2）仅通过增加异步执行的比例，可以持续提高并行效率； 3）PE-EDGA可以从巨大的希尔伯特空间中构建CAS-TYPE CI波函数，具有0.9952 CI的完整性，通过〜1.66x10^6的配置（只有0.0000028％的总构型）和96.7％的相关能量（仅占总配置的0.0000028％），用于使用FDO分子的BI-RAD-RAD-RAD-RAD-RADICAL PACTICE，该配置具有FDO分子的全部空间内的全部价值。
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configurations when in a huge Hilbert space. In this work, we present an efficient procedure for constructing CI expansions from MPS using the Charm++ parallel programming framework, upon which automatic load balancing and object migration facilities can be employed. This procedure was employed in the MPS-to-CI utility (Moritz et al., J. Chem. Phys. 2007, 126, 224109), sampling-reconstructed complete active space algorithm (SR-CAS, Boguslawski et al., J. Chem. Phys. 2011, 134, 224101) and entanglement-driven genetic algorithm (EDGA, Luo et al., J. Chem. Theory Comput. 2017, 13, 4699-4710). It enhances productivity and allows the sampling programs evolve to their population-expansion versions (e.g., EDGA with population expansion [PE-EDGA]). Examples of 1,2-dioxetanone and firefly dioxetanone anion (FDO-) molecules demonstrated that 1) the procedure could be flexibly employed among various multi-core architectures; 2) the parallel efficiencies could be persistently improved simply by increasing the proportion of asynchronous executions; 3) PE-EDGA could construct a CAS-type CI wave function from a huge Hilbert space, with 0.9952 CI completeness and 96.7% correlation energy via ~1.66x10^6 configurations (only 0.0000028% of the total configurations) of a bi-radical state of FDO- molecule using the full valence active space within a few hours.
