无自旋无限阶双分量哈密顿量中双电子积分的并行化。

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-03-25 Epub Date: 2025-03-06 DOI:10.1021/acs.jctc.4c01681

Chinami Takashima, Hiromi Nakai

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引用次数: 0

摘要

基于无自旋无限阶双分量哈密顿量，提出了一种双分量相对论中计算双电子积分的并行化方案。该算法在GAMESS程序中采用分布式数据接口和分布式存储器。数值计算验证了该方法的有效性。在此基础上，将并行化算法与局部幺正变换相结合，实现了双分量相对论哈密顿算子的线性标度。金属配合物[Pt13(C7H7)6]2+总能量的多过程计算表明了本研究开发的并行程序的实用性。

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Parallelization of Two-Electron Integrals in Spin-Free Infinite-Order Two-Component Hamiltonian.

A parallelization scheme for computing two-electron integrals in a two-component relativistic theory was developed based on the spin-free infinite-order two-component Hamiltonian. The proposed algorithm utilizes a distributed data interface and distributed memory in the GAMESS program. Its efficiency was demonstrated by numerical assessments. Furthermore, the proposed parallelization algorithm was implemented by combining it with a local unitary transformation, which is a linear-scaling technique for a two-component relativistic Hamiltonian. The multiprocess calculation of the total energy of the metal complex [Pt₁₃(C₇H₇)₆]²⁺ indicates the usefulness of the parallel program developed in this study.

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来源期刊

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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.