Parallel Multicoordinate Descent Methods for Full Configuration Interaction.

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Journal of Chemical Theory and Computation Pub Date : 2025-03-11 Epub Date: 2025-02-28 DOI:10.1021/acs.jctc.4c01530
Yuejia Zhang, Weiguo Gao, Yingzhou Li
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引用次数: 0

Abstract

We develop a multithreaded parallel coordinate descent full configuration interaction algorithm (mCDFCI) for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as an unconstrained minimization problem and tackled by a modified block coordinate descent method with a deterministic compression strategy. mCDFCI is designed to prioritize determinants based on their importance, with block updates enabling efficient parallelization on shared-memory, multicore computing infrastructure. We demonstrate the efficiency of the algorithm by computing an accurate benchmark energy for the chromium dimer in the Ahlrichs SV basis (48e, 42o), which explicitly includes 2.07 × 109 variational determinants. We also provide the binding curve of the nitrogen dimer under the cc-pVQZ basis set (14e, 110o). Benchmarks show up to 79.3% parallel efficiency on 128 cores.

全构型相互作用的平行多坐标下降方法。
针对构型交互框架下的电子结构基态计算,提出了一种多线程并行坐标下降全构型交互算法(mCDFCI)。将FCI问题重新表述为无约束最小化问题,并采用改进的块坐标下降法和确定性压缩策略解决FCI问题。mCDFCI旨在根据决定因素的重要性对其进行优先级排序,通过块更新实现共享内存、多核计算基础设施上的高效并行化。我们通过计算Ahlrichs SV基(48e, 420)中铬二聚体的准确基准能量来证明该算法的效率,其中明确包含2.07 × 109变分决定因素。我们还提供了在cc-pVQZ基集下氮二聚体的结合曲线(14e, 110o)。基准测试显示,128核的并行效率高达79.3%。
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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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